Ca9LaTi8Mn2O30
高熵材料 HEAMP-ID: mp-694916 · 空间群: P1 (#1)
基础信息
化学式
Ca9LaTi8Mn2O30
MP-ID
mp-694916
元素数
5
位点数
100
密度
4.2379
g/cm³
体积
1,153.86
ų
晶胞参数 a
5.4318
Å
晶胞参数 b
5.5064
Å
晶胞参数 c
38.5785
Å
α 角
89.95
°
β 角
89.99
°
γ 角
89.92
°
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 |
|---|---|---|---|
| 2.29 | 38.5785 | 100.0 | (0,0,1) |
| 4.58 | 19.2892 | 7.1 | (0,0,2) |
| 6.87 | 12.8595 | 20.5 | (0,0,3) |
| 9.17 | 9.6446 | 10.0 | (0,0,4) |
| 13.77 | 6.4297 | 3.2 | (0,0,6) |
| 16.08 | 5.5112 | 3.6 | (0,0,7) |
| 16.10 | 5.5064 | 3.1 | (0,1,0) |
| 16.26 | 5.4505 | 1.9 | (0,1,-1) |
| 16.32 | 5.4318 | 6.1 | (1,0,0) |
| 16.48 | 5.3789 | 1.7 | (1,0,1) |
| 16.48 | 5.3786 | 2.1 | (1,0,-1) |
| 17.52 | 5.0633 | 3.4 | (0,1,3) |
| 17.53 | 5.0604 | 2.6 | (0,1,-3) |
| 17.72 | 5.0041 | 3.6 | (1,0,3) |
| 17.73 | 5.0033 | 3.4 | (1,0,-3) |
| 18.55 | 4.7836 | 1.3 | (0,1,4) |
| 18.56 | 4.7803 | 2.6 | (0,1,-4) |
| 18.75 | 4.7332 | 2.3 | (1,0,4) |
| 18.75 | 4.7324 | 2.5 | (1,0,-4) |
| 21.24 | 4.1840 | 2.3 | (0,1,6) |
| 21.25 | 4.1806 | 1.2 | (0,1,-6) |
| 21.41 | 4.1498 | 1.4 | (1,0,6) |
| 21.42 | 4.1489 | 1.4 | (1,0,-6) |
| 22.82 | 3.8969 | 1.7 | (0,1,7) |
能量属性
形成能/原子
-3.39134
eV/atom
能量/原子
-8.44960
eV/atom
凸包距离
0.0296
eV/atom
未修正能量
-7.9707
eV/atom
体积/原子
11.54
ų
c/a 比
7.1024
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
14.0003
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.012130
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1154
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.2732
J/mol·K
Ω 参数
0.0773
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.423%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0735
越小混合越稳定
VEC
3.740
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-75.476
kJ/mol 且负值为放热混合
熵归一化
0.6930
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-694916
参考引用
The crystal structure and related material properties of Ca9LaTi8Mn2O30 were obtained from the Materials Project database (MP-ID: mp-694916, 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_Ca9LaTi8Mn2O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43177420
_cell_length_b 5.50639093
_cell_length_c 38.57845856
_cell_angle_alpha 89.95365134
_cell_angle_beta 89.98801389
_cell_angle_gamma 89.92208176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9LaTi8Mn2O30
_chemical_formula_sum 'Ca18 La2 Ti16 Mn4 O60'
_cell_volume 1153.85986387
_cell_formula_units_Z 2
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
Ca Ca0 1 0.01077500 0.95984800 0.14998200 1.0
Ca Ca1 1 0.01354100 0.96027500 0.35055900 1.0
Ca Ca2 1 0.01051600 0.96260200 0.55082800 1.0
Ca Ca3 1 0.01209100 0.96241800 0.75031500 1.0
Ca Ca4 1 0.01243000 0.96207800 0.94977800 1.0
Ca Ca5 1 0.49028000 0.45808200 0.35053400 1.0
Ca Ca6 1 0.48778400 0.45865500 0.15000700 1.0
Ca Ca7 1 0.48965400 0.45736600 0.74962600 1.0
Ca Ca8 1 0.49061600 0.45804500 0.95056100 1.0
Ca Ca9 1 0.51260400 0.54135100 0.05003400 1.0
Ca Ca10 1 0.51304000 0.54099300 0.25022300 1.0
Ca Ca11 1 0.51041600 0.54364400 0.65074500 1.0
Ca Ca12 1 0.50993300 0.54030000 0.44718300 1.0
Ca Ca13 1 0.98929100 0.03994200 0.04995000 1.0
Ca Ca14 1 0.98959600 0.03971400 0.25021200 1.0
Ca Ca15 1 0.98780400 0.03737700 0.44785900 1.0
Ca Ca16 1 0.98887300 0.03714200 0.65001600 1.0
Ca Ca17 1 0.98675800 0.03613200 0.85008200 1.0
La La18 1 0.49447900 0.46786000 0.55090900 1.0
La La19 1 0.50453700 0.53342300 0.85006900 1.0
Ti Ti20 1 0.00022500 0.49946900 0.49812100 1.0
Ti Ti21 1 0.00726700 0.49883700 0.00078500 1.0
Ti Ti22 1 0.00026400 0.49950900 0.19997000 1.0
Ti Ti23 1 0.99934000 0.49885100 0.39862800 1.0
Ti Ti24 1 0.99779600 0.50098100 0.60179800 1.0
Ti Ti25 1 0.99920400 0.49885400 0.79866500 1.0
Ti Ti26 1 0.49681600 0.99968100 0.09949200 1.0
Ti Ti27 1 0.50775200 0.00003400 0.99933800 1.0
Ti Ti28 1 0.50581500 0.00101500 0.30005900 1.0
Ti Ti29 1 0.49826800 0.99892900 0.49820500 1.0
Ti Ti30 1 0.50453700 0.99995500 0.70063000 1.0
Ti Ti31 1 0.50107500 0.99976000 0.19988000 1.0
Ti Ti32 1 0.99751200 0.50034900 0.10029200 1.0
Ti Ti33 1 0.00798600 0.49933200 0.29990800 1.0
Ti Ti34 1 0.00140000 0.49872600 0.70002100 1.0
Ti Ti35 1 0.99872800 0.49858900 0.90184200 1.0
Mn Mn36 1 0.50140600 0.99967300 0.39942200 1.0
Mn Mn37 1 0.49767100 0.99976100 0.60107700 1.0
Mn Mn38 1 0.49836700 0.99969700 0.90049500 1.0
Mn Mn39 1 0.49891100 0.99972900 0.79939200 1.0
O O40 1 0.08217600 0.48036500 0.04998500 1.0
O O41 1 0.08114900 0.48065400 0.25010600 1.0
O O42 1 0.07948700 0.47977900 0.45033600 1.0
O O43 1 0.08147300 0.47866000 0.65024500 1.0
O O44 1 0.06502500 0.48456000 0.84990500 1.0
O O45 1 0.21453300 0.21516500 0.10870700 1.0
O O46 1 0.21211200 0.21474500 0.30883200 1.0
O O47 1 0.21693500 0.21748600 0.50873200 1.0
O O48 1 0.21135800 0.21516000 0.70870400 1.0
O O49 1 0.21957000 0.22033700 0.90856400 1.0
O O50 1 0.21381300 0.21550400 0.19137100 1.0
O O51 1 0.21475800 0.21641200 0.39151400 1.0
O O52 1 0.21583200 0.21946200 0.59118300 1.0
O O53 1 0.22005800 0.21949700 0.79148000 1.0
O O54 1 0.21031000 0.21556100 0.99127400 1.0
O O55 1 0.28541600 0.71451400 0.10873900 1.0
O O56 1 0.28445900 0.71510100 0.19137500 1.0
O O57 1 0.28377100 0.71333600 0.30883400 1.0
O O58 1 0.28373200 0.71334400 0.39171700 1.0
O O59 1 0.27745100 0.71767400 0.59224400 1.0
O O60 1 0.28474300 0.71368300 0.70828200 1.0
O O61 1 0.28636700 0.71503900 0.79197100 1.0
O O62 1 0.28077800 0.71982800 0.50765700 1.0
O O63 1 0.28551900 0.71456800 0.90811900 1.0
O O64 1 0.28306800 0.71418100 0.99141800 1.0
O O65 1 0.41758800 0.98045700 0.05039800 1.0
O O66 1 0.41822600 0.98027300 0.25031300 1.0
O O67 1 0.41815100 0.98186000 0.64938600 1.0
O O68 1 0.41984700 0.98296700 0.44956300 1.0
O O69 1 0.42075400 0.99045400 0.85091700 1.0
O O70 1 0.58131900 0.01856100 0.35051700 1.0
O O71 1 0.58116800 0.01945300 0.15020600 1.0
O O72 1 0.57914100 0.01074800 0.55036700 1.0
O O73 1 0.58608100 0.01971000 0.74781500 1.0
O O74 1 0.58370300 0.01911100 0.95136600 1.0
O O75 1 0.71204500 0.28684900 0.00874200 1.0
O O76 1 0.71545900 0.28516800 0.09132000 1.0
O O77 1 0.71437500 0.28525700 0.20878900 1.0
O O78 1 0.71269500 0.28372700 0.29167500 1.0
O O79 1 0.71469800 0.28875500 0.60826200 1.0
O O80 1 0.71869900 0.28375300 0.40845900 1.0
O O81 1 0.71090800 0.28752700 0.49190800 1.0
O O82 1 0.71437600 0.28809200 0.69125700 1.0
O O83 1 0.71886800 0.28142000 0.80740200 1.0
O O84 1 0.71980700 0.28117900 0.89250600 1.0
O O85 1 0.78402800 0.78485700 0.00896800 1.0
O O86 1 0.78515500 0.78493200 0.20880000 1.0
O O87 1 0.78509000 0.78162200 0.40869400 1.0
O O88 1 0.78178500 0.77947400 0.60857400 1.0
O O89 1 0.78136500 0.78299400 0.80865000 1.0
O O90 1 0.78627800 0.78451200 0.09127100 1.0
O O91 1 0.78642900 0.78373800 0.69095900 1.0
O O92 1 0.78373300 0.78473100 0.29153700 1.0
O O93 1 0.78083100 0.78343300 0.49152300 1.0
O O94 1 0.78128500 0.78201800 0.89127200 1.0
O O95 1 0.91780800 0.51941000 0.14999000 1.0
O O96 1 0.91897400 0.51929100 0.34992700 1.0
O O97 1 0.93213300 0.51669400 0.54976900 1.0
O O98 1 0.91921200 0.52168300 0.75003900 1.0
O O99 1 0.91874000 0.52169500 0.95007400 1.0
