Ca7La3Ti5Cr5O30
高熵材料 HEAMP-ID: mp-744008 · 空间群: Pm (#6)
基础信息
化学式
Ca7La3Ti5Cr5O30
MP-ID
mp-744008
元素数
5
位点数
100
密度
4.7880
g/cm³
体积
1,162.91
ų
晶胞参数 a
5.4770
Å
晶胞参数 b
5.5208
Å
晶胞参数 c
38.4589
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.81
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 2.30 | 38.4589 | 9.1 | (0,0,1) |
| 6.90 | 12.8196 | 6.5 | (0,0,3) |
| 9.20 | 9.6147 | 9.9 | (0,0,4) |
| 11.50 | 7.6918 | 3.8 | (0,0,5) |
| 13.82 | 6.4098 | 4.7 | (0,0,6) |
| 16.05 | 5.5208 | 1.1 | (0,1,0) |
| 16.13 | 5.4941 | 1.4 | (0,0,7) |
| 16.18 | 5.4770 | 3.5 | (1,0,0) |
| 16.71 | 5.3065 | 8.1 | (0,1,2) |
| 16.83 | 5.2675 | 7.9 | (1,0,2) |
| 17.49 | 5.0706 | 2.4 | (0,1,3) |
| 17.61 | 5.0366 | 2.3 | (1,0,3) |
| 18.53 | 4.7877 | 11.6 | (0,1,4) |
| 18.65 | 4.7590 | 11.0 | (1,0,4) |
| 19.79 | 4.4851 | 2.9 | (0,1,5) |
| 19.90 | 4.4615 | 3.5 | (1,0,5) |
| 21.24 | 4.1831 | 8.2 | (0,1,6) |
| 21.34 | 4.1639 | 9.0 | (1,0,6) |
| 22.84 | 3.8943 | 1.5 | (0,1,7) |
| 22.93 | 3.8789 | 1.3 | (1,0,7) |
| 23.88 | 3.7264 | 1.2 | (1,1,3) |
| 23.95 | 3.7153 | 1.1 | (1,-1,3) |
| 24.55 | 3.6255 | 3.3 | (0,1,8) |
| 24.64 | 3.6130 | 3.4 | (1,0,8) |
能量属性
形成能/原子
-3.25703
eV/atom
能量/原子
-8.55760
eV/atom
凸包距离
0.0208
eV/atom
未修正能量
-7.9455
eV/atom
体积/原子
11.63
ų
c/a 比
7.0219
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
25.9999
μB
磁有序
FM
磁性位点数
10
磁化强度/体积
0.022360
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
1.2111
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0689
J/mol·K
Ω 参数
0.1451
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.262%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0571
越小混合越稳定
VEC
3.860
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-46.680
kJ/mol 且负值为放热混合
熵归一化
0.7525
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-744008
参考引用
The crystal structure and related material properties of Ca7La3Ti5Cr5O30 were obtained from the Materials Project database (MP-ID: mp-744008, 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_Ca7La3Ti5Cr5O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47702325
_cell_length_b 5.52084328
_cell_length_c 38.45887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.81378306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7La3Ti5Cr5O30
_chemical_formula_sum 'Ca14 La6 Ti10 Cr10 O60'
_cell_volume 1162.90515710
_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 0.01370100 0.96758800 0.15000000 1.0
Ca Ca1 1 0.01226900 0.96786000 0.55043400 1.0
Ca Ca2 1 0.01226900 0.96786000 0.74956600 1.0
Ca Ca3 1 0.48888400 0.46249900 0.35122400 1.0
Ca Ca4 1 0.48795000 0.46011800 0.15000000 1.0
Ca Ca5 1 0.48888400 0.46249900 0.94877600 1.0
Ca Ca6 1 0.51047800 0.54001100 0.65000000 1.0
Ca Ca7 1 0.51113200 0.53771700 0.45039000 1.0
Ca Ca8 1 0.51113200 0.53771700 0.84961000 1.0
Ca Ca9 1 0.98907500 0.03252200 0.05145600 1.0
Ca Ca10 1 0.98907500 0.03252200 0.24854400 1.0
Ca Ca11 1 0.98682100 0.03276600 0.65000000 1.0
Ca Ca12 1 0.98688400 0.03378900 0.45238200 1.0
Ca Ca13 1 0.98688400 0.03378900 0.84761800 1.0
La La14 1 0.00763300 0.97445700 0.35040500 1.0
La La15 1 0.00763300 0.97445700 0.94959500 1.0
La La16 1 0.49103000 0.46848600 0.55012000 1.0
La La17 1 0.49103000 0.46848600 0.74988000 1.0
La La18 1 0.50721400 0.53023800 0.05029500 1.0
La La19 1 0.50721400 0.53023800 0.24970500 1.0
Ti Ti20 1 0.00027300 0.49899300 0.99961500 1.0
Ti Ti21 1 0.00165600 0.49972300 0.10141100 1.0
Ti Ti22 1 0.00165600 0.49972300 0.19858900 1.0
Ti Ti23 1 0.00027300 0.49899300 0.30038500 1.0
Ti Ti24 1 0.99856600 0.49935100 0.40217000 1.0
Ti Ti25 1 0.99682100 0.50128100 0.49983600 1.0
Ti Ti26 1 0.99739400 0.50083400 0.60135000 1.0
Ti Ti27 1 0.99739400 0.50083400 0.69865000 1.0
Ti Ti28 1 0.99856600 0.49935100 0.89783000 1.0
Ti Ti29 1 0.99682100 0.50128100 0.80016400 1.0
Cr Cr30 1 0.50112500 0.99960900 0.10119000 1.0
Cr Cr31 1 0.50072900 0.99977800 0.00015100 1.0
Cr Cr32 1 0.50072900 0.99977800 0.29984900 1.0
Cr Cr33 1 0.50112500 0.99960900 0.19881000 1.0
Cr Cr34 1 0.49868400 0.99953900 0.40168500 1.0
Cr Cr35 1 0.49937800 0.99994200 0.49971300 1.0
Cr Cr36 1 0.49874100 0.00013000 0.60103500 1.0
Cr Cr37 1 0.49874100 0.00013000 0.69896500 1.0
Cr Cr38 1 0.49868400 0.99953900 0.89831500 1.0
Cr Cr39 1 0.49937800 0.99994200 0.80028700 1.0
O O40 1 0.07092300 0.48348100 0.05021900 1.0
O O41 1 0.07092300 0.48348100 0.24978100 1.0
O O42 1 0.08520800 0.47844800 0.44961800 1.0
O O43 1 0.08520800 0.47529300 0.65000000 1.0
O O44 1 0.08520800 0.47844800 0.85038200 1.0
O O45 1 0.21827400 0.22418800 0.19103400 1.0
O O46 1 0.22534200 0.22313300 0.39166100 1.0
O O47 1 0.22062900 0.22271400 0.59096300 1.0
O O48 1 0.21827400 0.22418800 0.10896600 1.0
O O49 1 0.22410200 0.22787100 0.30823300 1.0
O O50 1 0.21653700 0.22293100 0.79107200 1.0
O O51 1 0.22410200 0.22787100 0.99176700 1.0
O O52 1 0.21653700 0.22293100 0.50892800 1.0
O O53 1 0.22062900 0.22271400 0.70903700 1.0
O O54 1 0.22534200 0.22313300 0.90833900 1.0
O O55 1 0.27901600 0.71650300 0.30846000 1.0
O O56 1 0.27983500 0.71496700 0.10851200 1.0
O O57 1 0.27983500 0.71496700 0.19148800 1.0
O O58 1 0.27840400 0.72129900 0.39136200 1.0
O O59 1 0.27478100 0.71944200 0.50770500 1.0
O O60 1 0.27660500 0.71953700 0.59225200 1.0
O O61 1 0.27660500 0.71953700 0.70774800 1.0
O O62 1 0.27840400 0.72129900 0.90863800 1.0
O O63 1 0.27901600 0.71650300 0.99154000 1.0
O O64 1 0.27478100 0.71944200 0.79229500 1.0
O O65 1 0.41506300 0.98578400 0.05099200 1.0
O O66 1 0.41506300 0.98578400 0.24900800 1.0
O O67 1 0.41582100 0.98259000 0.65000000 1.0
O O68 1 0.41497600 0.98227300 0.85139900 1.0
O O69 1 0.41497600 0.98227300 0.44860100 1.0
O O70 1 0.57498200 0.01743700 0.35170300 1.0
O O71 1 0.58463200 0.01259900 0.55066300 1.0
O O72 1 0.58555300 0.01676000 0.15000000 1.0
O O73 1 0.58463200 0.01259900 0.74933700 1.0
O O74 1 0.57498200 0.01743700 0.94829700 1.0
O O75 1 0.72948600 0.27701300 0.00772500 1.0
O O76 1 0.72258400 0.28042600 0.09214400 1.0
O O77 1 0.72258400 0.28042600 0.20785600 1.0
O O78 1 0.72948600 0.27701300 0.29227500 1.0
O O79 1 0.72546900 0.27866200 0.40864400 1.0
O O80 1 0.71944500 0.28459800 0.60840200 1.0
O O81 1 0.71923500 0.28548900 0.80846500 1.0
O O82 1 0.72546900 0.27866200 0.89135600 1.0
O O83 1 0.71923500 0.28548900 0.49153500 1.0
O O84 1 0.71944500 0.28459800 0.69159800 1.0
O O85 1 0.77918300 0.77628000 0.09097100 1.0
O O86 1 0.78523400 0.77763800 0.29137500 1.0
O O87 1 0.77958300 0.77334500 0.49118900 1.0
O O88 1 0.78066900 0.77527800 0.69112500 1.0
O O89 1 0.78523400 0.77763800 0.00862500 1.0
O O90 1 0.77918300 0.77628000 0.20902900 1.0
O O91 1 0.78363900 0.78241400 0.89109600 1.0
O O92 1 0.78363900 0.78241400 0.40890400 1.0
O O93 1 0.78066900 0.77527800 0.60887500 1.0
O O94 1 0.77958300 0.77334500 0.80881100 1.0
O O95 1 0.91314100 0.52406700 0.15000000 1.0
O O96 1 0.91988500 0.51363700 0.35028200 1.0
O O97 1 0.92945900 0.51627300 0.55005700 1.0
O O98 1 0.92945900 0.51627300 0.74994300 1.0
O O99 1 0.91988500 0.51363700 0.94971800 1.0
