SrCa3TiMn3O10
高熵材料 HEAMP-ID: mp-1076776 · 空间群: P1 (#1)
基础信息
化学式
SrCa3TiMn3O10
MP-ID
mp-1076776
元素数
5
位点数
144
密度
4.0442
g/cm³
体积
1,906.90
ų
晶胞参数 a
11.0067
Å
晶胞参数 b
11.2753
Å
晶胞参数 c
17.2450
Å
α 角
108.92
°
β 角
108.54
°
γ 角
89.98
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.75 | 15.3653 | 18.8 | (0,0,1) |
| 8.34 | 10.5960 | 3.2 | (0,1,0) |
| 8.53 | 10.3671 | 1.1 | (1,0,0) |
| 8.54 | 10.3572 | 2.7 | (1,0,-1) |
| 11.52 | 7.6827 | 28.9 | (0,0,2) |
| 12.61 | 7.0194 | 1.0 | (1,1,0) |
| 12.64 | 7.0007 | 1.5 | (1,1,-2) |
| 16.09 | 5.5091 | 3.3 | (1,1,1) |
| 16.14 | 5.4911 | 2.4 | (1,1,-3) |
| 16.73 | 5.2980 | 1.9 | (0,2,0) |
| 16.77 | 5.2872 | 5.6 | (0,2,-2) |
| 17.31 | 5.1218 | 1.4 | (0,0,3) |
| 22.57 | 3.9388 | 2.5 | (2,2,-2) |
| 22.58 | 3.9373 | 2.5 | (2,-2,0) |
| 23.15 | 3.8413 | 3.1 | (0,0,4) |
| 23.43 | 3.7969 | 8.0 | (0,2,2) |
| 23.50 | 3.7850 | 10.2 | (0,2,-4) |
| 25.38 | 3.5097 | 1.1 | (2,2,0) |
| 25.41 | 3.5055 | 3.2 | (2,-2,-2) |
| 25.43 | 3.5024 | 1.2 | (2,-2,2) |
| 25.45 | 3.5004 | 3.3 | (2,2,-4) |
| 27.67 | 3.2243 | 1.1 | (1,-3,3) |
| 28.58 | 3.1232 | 1.4 | (2,-2,-3) |
| 28.64 | 3.1174 | 1.4 | (2,2,-5) |
能量属性
形成能/原子
-2.82483
eV/atom
能量/原子
-7.96762
eV/atom
凸包距离
0.0742
eV/atom
未修正能量
-7.3080
eV/atom
体积/原子
13.24
ų
c/a 比
1.5668
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
103.6278
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.054340
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2450
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.3505
J/mol·K
Ω 参数
0.2756
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.169%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0956
越小混合越稳定
VEC
4.056
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-23.871
kJ/mol 且负值为放热混合
熵归一化
0.7735
固溶体倾向
0
相趋势
AM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1076776
参考引用
The crystal structure and related material properties of SrCa3TiMn3O10 were obtained from the Materials Project database (MP-ID: mp-1076776, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_SrCa3TiMn3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00674141
_cell_length_b 11.27526392
_cell_length_c 17.24497848
_cell_angle_alpha 108.91948948
_cell_angle_beta 108.53626478
_cell_angle_gamma 89.97779408
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa3TiMn3O10
_chemical_formula_sum 'Sr8 Ca24 Ti8 Mn24 O80'
_cell_volume 1906.89591965
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.30977400 0.56101900 0.60939000 1.0
Sr Sr1 1 0.80885600 0.06250300 0.60986400 1.0
Sr Sr2 1 0.19358400 0.43738500 0.88905400 1.0
Sr Sr3 1 0.05856300 0.29729900 0.60843100 1.0
Sr Sr4 1 0.05928900 0.79859800 0.60982900 1.0
Sr Sr5 1 0.55845700 0.29989500 0.61003500 1.0
Sr Sr6 1 0.44106200 0.19814000 0.88622500 1.0
Sr Sr7 1 0.94412000 0.20153800 0.38719600 1.0
Ca Ca8 1 0.29933000 0.07051700 0.11232300 1.0
Ca Ca9 1 0.30393100 0.06147000 0.60480400 1.0
Ca Ca10 1 0.30345500 0.56478200 0.11370100 1.0
Ca Ca11 1 0.80473800 0.06728000 0.10882700 1.0
Ca Ca12 1 0.80329600 0.56834600 0.11353500 1.0
Ca Ca13 1 0.80621200 0.56387200 0.60546500 1.0
Ca Ca14 1 0.20004300 0.43477600 0.39321200 1.0
Ca Ca15 1 0.19157200 0.93269700 0.38982200 1.0
Ca Ca16 1 0.19566600 0.93566600 0.89252200 1.0
Ca Ca17 1 0.69918900 0.43597600 0.39238600 1.0
Ca Ca18 1 0.69742400 0.43638200 0.89191600 1.0
Ca Ca19 1 0.69918500 0.93188800 0.39032500 1.0
Ca Ca20 1 0.68938300 0.93258100 0.88753500 1.0
Ca Ca21 1 0.05600500 0.29031500 0.11150200 1.0
Ca Ca22 1 0.05095700 0.79976300 0.11403700 1.0
Ca Ca23 1 0.55287000 0.29362000 0.11234200 1.0
Ca Ca24 1 0.55634100 0.79463200 0.11390000 1.0
Ca Ca25 1 0.55810500 0.79079000 0.60666900 1.0
Ca Ca26 1 0.45129000 0.20940900 0.39076300 1.0
Ca Ca27 1 0.44853900 0.70474700 0.39037800 1.0
Ca Ca28 1 0.44292300 0.70729500 0.89067800 1.0
Ca Ca29 1 0.95074700 0.21107700 0.89242900 1.0
Ca Ca30 1 0.94571200 0.70717000 0.39155800 1.0
Ca Ca31 1 0.94171500 0.70086300 0.88937000 1.0
Ti Ti32 1 0.00106100 0.99731300 0.99550700 1.0
Ti Ti33 1 0.00518100 0.50279000 0.00649400 1.0
Ti Ti34 1 0.50432900 0.00000800 0.00396700 1.0
Ti Ti35 1 0.50413900 0.99694400 0.49668900 1.0
Ti Ti36 1 0.50386500 0.50240400 0.00171500 1.0
Ti Ti37 1 0.25391700 0.75274400 0.00551400 1.0
Ti Ti38 1 0.75157600 0.25074300 0.99894000 1.0
Ti Ti39 1 0.75431200 0.75049000 0.00092700 1.0
Mn Mn40 1 0.00541400 0.99674800 0.49762400 1.0
Mn Mn41 1 0.00426900 0.50062000 0.49691200 1.0
Mn Mn42 1 0.50588800 0.50150000 0.49749700 1.0
Mn Mn43 1 0.25557400 0.25175400 0.00273700 1.0
Mn Mn44 1 0.25512500 0.24527300 0.49645300 1.0
Mn Mn45 1 0.25727700 0.74977800 0.49733100 1.0
Mn Mn46 1 0.75318500 0.25085800 0.49680600 1.0
Mn Mn47 1 0.75446300 0.74753500 0.49700800 1.0
Mn Mn48 1 0.11022000 0.09591700 0.24829300 1.0
Mn Mn49 1 0.10938100 0.09192800 0.75336500 1.0
Mn Mn50 1 0.10958300 0.59166800 0.25208500 1.0
Mn Mn51 1 0.10953100 0.60249100 0.75131200 1.0
Mn Mn52 1 0.60303800 0.09327400 0.24977700 1.0
Mn Mn53 1 0.60845300 0.09215000 0.74767500 1.0
Mn Mn54 1 0.61037900 0.59165700 0.25001100 1.0
Mn Mn55 1 0.61468600 0.60127100 0.75269200 1.0
Mn Mn56 1 0.35565200 0.40286600 0.25018200 1.0
Mn Mn57 1 0.36678700 0.40733700 0.75099000 1.0
Mn Mn58 1 0.35947600 0.90811300 0.25139900 1.0
Mn Mn59 1 0.36546600 0.90331400 0.74924300 1.0
Mn Mn60 1 0.85625400 0.40421300 0.24808400 1.0
Mn Mn61 1 0.85861700 0.40781700 0.75160300 1.0
Mn Mn62 1 0.85711300 0.90431100 0.24778600 1.0
Mn Mn63 1 0.85505700 0.90280500 0.75032600 1.0
O O64 1 0.12709300 0.11557800 0.48858800 1.0
O O65 1 0.12033500 0.11467300 0.99023100 1.0
O O66 1 0.12478500 0.62229800 0.48274300 1.0
O O67 1 0.12401600 0.62584800 0.98833600 1.0
O O68 1 0.62000600 0.11804300 0.48184800 1.0
O O69 1 0.62956500 0.12051200 0.98850000 1.0
O O70 1 0.62221400 0.61934400 0.48302600 1.0
O O71 1 0.62784900 0.62115300 0.98554300 1.0
O O72 1 0.13315500 0.38774100 0.01677000 1.0
O O73 1 0.13582400 0.37300100 0.50378400 1.0
O O74 1 0.14314100 0.88222600 0.01864800 1.0
O O75 1 0.13986800 0.87951100 0.50888800 1.0
O O76 1 0.64241600 0.38069600 0.01793500 1.0
O O77 1 0.63439200 0.38220400 0.50709200 1.0
O O78 1 0.64190600 0.87912700 0.01749000 1.0
O O79 1 0.63423800 0.87613300 0.51079200 1.0
O O80 1 0.37084700 0.11060200 0.48080400 1.0
O O81 1 0.37708500 0.11036400 0.99085800 1.0
O O82 1 0.37396400 0.61821000 0.48337700 1.0
O O83 1 0.37956400 0.62047100 0.98803000 1.0
O O84 1 0.87119100 0.11617500 0.48810500 1.0
O O85 1 0.87504600 0.11560500 0.98728900 1.0
O O86 1 0.86827200 0.61866600 0.48378700 1.0
O O87 1 0.87485900 0.61600700 0.98567700 1.0
O O88 1 0.39361600 0.39316100 0.01909200 1.0
O O89 1 0.38222700 0.37643200 0.50179100 1.0
O O90 1 0.39184400 0.88303300 0.01647500 1.0
O O91 1 0.38853500 0.88361300 0.51280100 1.0
O O92 1 0.88908400 0.38740200 0.01733300 1.0
O O93 1 0.87900600 0.38258000 0.50888300 1.0
O O94 1 0.89228800 0.88615000 0.01850800 1.0
O O95 1 0.88307400 0.87686000 0.50636900 1.0
O O96 1 0.08311200 0.09302100 0.13260900 1.0
O O97 1 0.07521100 0.08063400 0.63296000 1.0
O O98 1 0.08101200 0.60114300 0.12972000 1.0
O O99 1 0.07323900 0.58517900 0.63121500 1.0
O O100 1 0.58685000 0.09589200 0.12772900 1.0
O O101 1 0.57806000 0.08840200 0.62486300 1.0
O O102 1 0.58856000 0.59815200 0.12872700 1.0
O O103 1 0.57669400 0.58939700 0.62716600 1.0
O O104 1 0.44418900 0.40857100 0.36477700 1.0
O O105 1 0.45902100 0.41047700 0.87609000 1.0
O O106 1 0.45388300 0.90002800 0.37002700 1.0
O O107 1 0.46128200 0.90779300 0.87528300 1.0
O O108 1 0.94287900 0.41396300 0.36330200 1.0
O O109 1 0.94824500 0.40939000 0.87179400 1.0
O O110 1 0.95122300 0.90592500 0.36828400 1.0
O O111 1 0.95509000 0.89936100 0.87460600 1.0
O O112 1 0.32770300 0.28973400 0.13299000 1.0
O O113 1 0.32640700 0.28564500 0.62678600 1.0
O O114 1 0.33356500 0.77843900 0.12815000 1.0
O O115 1 0.32722000 0.78779200 0.62656100 1.0
O O116 1 0.83484400 0.28654200 0.13065800 1.0
O O117 1 0.82026300 0.29695500 0.63156900 1.0
O O118 1 0.83474500 0.77815300 0.12719000 1.0
O O119 1 0.82307200 0.78327100 0.62740900 1.0
O O120 1 0.19107100 0.20592900 0.36378600 1.0
O O121 1 0.19441600 0.20896300 0.87315700 1.0
O O122 1 0.20599500 0.71842800 0.36901500 1.0
O O123 1 0.20225700 0.71764700 0.87328200 1.0
O O124 1 0.69356800 0.21742900 0.36906700 1.0
O O125 1 0.70518400 0.21909700 0.87521700 1.0
O O126 1 0.69775300 0.71540500 0.36882400 1.0
O O127 1 0.71272000 0.72376900 0.87581000 1.0
O O128 1 0.41352400 0.08156900 0.24801900 1.0
O O129 1 0.41905100 0.07266800 0.74281000 1.0
O O130 1 0.42131100 0.56429900 0.24815700 1.0
O O131 1 0.43341500 0.58189300 0.75878600 1.0
O O132 1 0.92602600 0.07090300 0.24052200 1.0
O O133 1 0.92942600 0.07798400 0.75982000 1.0
O O134 1 0.92015100 0.56947500 0.24913600 1.0
O O135 1 0.92609200 0.57616700 0.75147200 1.0
O O136 1 0.17262300 0.41591500 0.24904300 1.0
O O137 1 0.18287800 0.44092000 0.75113100 1.0
O O138 1 0.17015400 0.92990400 0.24898600 1.0
O O139 1 0.18377900 0.93280600 0.76029500 1.0
O O140 1 0.67327900 0.41682200 0.24783300 1.0
O O141 1 0.68033500 0.43260500 0.75913700 1.0
O O142 1 0.66993500 0.92233300 0.24902300 1.0
O O143 1 0.66778400 0.91886700 0.75084800 1.0
