Ca8La2Ti5Cr5O30
高熵材料 HEAMP-ID: mp-695500 · 空间群: P-1 (#2)
基础信息
化学式
Ca8La2Ti5Cr5O30
MP-ID
mp-695500
元素数
5
位点数
100
密度
4.5517
g/cm³
体积
1,151.17
ų
晶胞参数 a
5.4441
Å
晶胞参数 b
5.5016
Å
晶胞参数 c
38.4354
Å
α 角
89.96
°
β 角
89.96
°
γ 角
89.76
°
空间群
P-1
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 |
|---|---|---|---|
| 4.60 | 19.2177 | 20.7 | (0,0,2) |
| 9.20 | 9.6088 | 36.2 | (0,0,4) |
| 13.82 | 6.4059 | 17.7 | (0,0,6) |
| 16.27 | 5.4465 | 7.4 | (0,1,1) |
| 16.28 | 5.4455 | 6.9 | (0,1,-1) |
| 16.44 | 5.3908 | 7.9 | (1,0,1) |
| 16.45 | 5.3897 | 6.3 | (1,0,-1) |
| 17.54 | 5.0564 | 14.8 | (0,1,3) |
| 17.55 | 5.0540 | 15.3 | (0,1,-3) |
| 17.70 | 5.0117 | 15.1 | (1,0,3) |
| 17.71 | 5.0091 | 16.1 | (1,0,-3) |
| 18.47 | 4.8044 | 1.6 | (0,0,8) |
| 22.88 | 3.8876 | 8.8 | (0,1,7) |
| 22.89 | 3.8851 | 8.9 | (0,1,-7) |
| 23.00 | 3.8673 | 9.0 | (1,0,7) |
| 23.01 | 3.8645 | 8.5 | (1,0,-7) |
| 23.41 | 3.8005 | 1.0 | (1,1,-2) |
| 24.75 | 3.5973 | 5.8 | (1,1,4) |
| 24.77 | 3.5948 | 5.1 | (1,1,-4) |
| 24.85 | 3.5831 | 5.4 | (1,-1,4) |
| 24.85 | 3.5830 | 5.4 | (1,-1,-4) |
| 25.72 | 3.4636 | 3.7 | (1,1,5) |
| 25.74 | 3.4609 | 3.0 | (1,1,-5) |
| 25.82 | 3.4507 | 3.1 | (1,-1,5) |
能量属性
形成能/原子
-3.20237
eV/atom
能量/原子
-8.44433
eV/atom
凸包距离
0.0227
eV/atom
未修正能量
-7.8322
eV/atom
体积/原子
11.51
ų
c/a 比
7.0601
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
1.6805
μB
磁有序
FiM
磁性位点数
10
磁化强度/体积
0.001460
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
1.1890
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.8852
J/mol·K
Ω 参数
0.1431
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.306%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0600
越小混合越稳定
VEC
3.840
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-46.353
kJ/mol 且负值为放热混合
熵归一化
0.7388
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-695500
参考引用
The crystal structure and related material properties of Ca8La2Ti5Cr5O30 were obtained from the Materials Project database (MP-ID: mp-695500, 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_Ca8La2Ti5Cr5O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44406500
_cell_length_b 5.50157692
_cell_length_c 38.43539244
_cell_angle_alpha 89.96212067
_cell_angle_beta 89.95843023
_cell_angle_gamma 89.75838454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca8La2Ti5Cr5O30
_chemical_formula_sum 'Ca16 La4 Ti10 Cr10 O60'
_cell_volume 1151.16543482
_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 0.01251300 0.96552700 0.75068100 1.0
Ca Ca1 1 0.01258500 0.96523300 0.95089500 1.0
Ca Ca2 1 0.01120200 0.96687900 0.14909700 1.0
Ca Ca3 1 0.01139100 0.96445700 0.54861500 1.0
Ca Ca4 1 0.49147800 0.45812800 0.95162700 1.0
Ca Ca5 1 0.49149500 0.46139100 0.74899700 1.0
Ca Ca6 1 0.48947600 0.46235000 0.35015100 1.0
Ca Ca7 1 0.49135100 0.46154300 0.54902100 1.0
Ca Ca8 1 0.51052400 0.53765000 0.64984900 1.0
Ca Ca9 1 0.50850500 0.53860900 0.25100300 1.0
Ca Ca10 1 0.50852200 0.54187200 0.04837300 1.0
Ca Ca11 1 0.50864900 0.53845700 0.45097900 1.0
Ca Ca12 1 0.98879800 0.03312100 0.85090300 1.0
Ca Ca13 1 0.98741500 0.03476700 0.04910500 1.0
Ca Ca14 1 0.98748700 0.03447300 0.24931900 1.0
Ca Ca15 1 0.98860900 0.03554300 0.45138500 1.0
La La16 1 0.00692500 0.97328000 0.34991600 1.0
La La17 1 0.49327400 0.46909600 0.14939600 1.0
La La18 1 0.50672600 0.53090400 0.85060400 1.0
La La19 1 0.99307500 0.02672000 0.65008400 1.0
Ti Ti20 1 0.00156400 0.50024200 0.59843600 1.0
Ti Ti21 1 0.00174000 0.50107500 0.70084900 1.0
Ti Ti22 1 0.00272600 0.49749100 0.79913800 1.0
Ti Ti23 1 0.00165000 0.49881600 0.90214900 1.0
Ti Ti24 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti25 1 0.99835000 0.50118400 0.09785100 1.0
Ti Ti26 1 0.99727400 0.50250900 0.20086200 1.0
Ti Ti27 1 0.99826000 0.49892500 0.29915100 1.0
Ti Ti28 1 0.99843600 0.49975800 0.40156400 1.0
Ti Ti29 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr30 1 0.49888700 0.00027500 0.70083600 1.0
Cr Cr31 1 0.50127400 0.99917100 0.90126500 1.0
Cr Cr32 1 0.49872600 0.00082900 0.09873500 1.0
Cr Cr33 1 0.49954100 0.99954000 0.59877900 1.0
Cr Cr34 1 0.50111300 0.99972500 0.29916400 1.0
Cr Cr35 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr36 1 0.50280100 0.00030400 0.79920400 1.0
Cr Cr37 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr38 1 0.49719900 0.99969600 0.20079600 1.0
Cr Cr39 1 0.50045900 0.00046000 0.40122100 1.0
O O40 1 0.07596100 0.49027400 0.64972500 1.0
O O41 1 0.06703400 0.48251300 0.84979000 1.0
O O42 1 0.08027600 0.47803000 0.04975500 1.0
O O43 1 0.08076800 0.47889000 0.24952000 1.0
O O44 1 0.08005100 0.48232600 0.45035300 1.0
O O45 1 0.22231700 0.22081300 0.79147500 1.0
O O46 1 0.21715100 0.21679000 0.99122100 1.0
O O47 1 0.21974700 0.21740100 0.19096600 1.0
O O48 1 0.20996300 0.21762000 0.70837000 1.0
O O49 1 0.22136400 0.22096400 0.39264800 1.0
O O50 1 0.21792200 0.22071800 0.90856000 1.0
O O51 1 0.21425600 0.21572300 0.59141700 1.0
O O52 1 0.21635700 0.22121200 0.10862100 1.0
O O53 1 0.21916600 0.22107300 0.30771900 1.0
O O54 1 0.21830700 0.21675400 0.50838100 1.0
O O55 1 0.27576000 0.71764700 0.70832200 1.0
O O56 1 0.28677800 0.71423100 0.79210800 1.0
O O57 1 0.28485600 0.71211200 0.90783500 1.0
O O58 1 0.28320000 0.71469200 0.99184300 1.0
O O59 1 0.27892400 0.71883000 0.19222000 1.0
O O60 1 0.27838700 0.71849400 0.10710800 1.0
O O61 1 0.28062200 0.71903400 0.39195900 1.0
O O62 1 0.28129400 0.71532200 0.30819200 1.0
O O63 1 0.27770500 0.71817600 0.59136800 1.0
O O64 1 0.28250700 0.71565000 0.50831800 1.0
O O65 1 0.42663900 0.98076500 0.64930100 1.0
O O66 1 0.41614900 0.98153400 0.24850500 1.0
O O67 1 0.41943800 0.98995400 0.84878500 1.0
O O68 1 0.41567600 0.98319800 0.04826700 1.0
O O69 1 0.41731500 0.98030300 0.45121100 1.0
O O70 1 0.58432400 0.01680200 0.95173300 1.0
O O71 1 0.58385100 0.01846600 0.75149500 1.0
O O72 1 0.58056200 0.01004600 0.15121500 1.0
O O73 1 0.57336100 0.01923500 0.35069900 1.0
O O74 1 0.58268500 0.01969700 0.54878900 1.0
O O75 1 0.71937800 0.28096600 0.60804100 1.0
O O76 1 0.72161300 0.28150600 0.89289200 1.0
O O77 1 0.71870600 0.28467800 0.69180800 1.0
O O78 1 0.71514400 0.28788800 0.09216500 1.0
O O79 1 0.71680000 0.28530800 0.00815700 1.0
O O80 1 0.72107600 0.28117000 0.80778000 1.0
O O81 1 0.72424000 0.28235300 0.29167800 1.0
O O82 1 0.71749300 0.28435000 0.49168200 1.0
O O83 1 0.71322200 0.28576900 0.20789200 1.0
O O84 1 0.72229500 0.28182400 0.40863200 1.0
O O85 1 0.78083400 0.77892700 0.69228100 1.0
O O86 1 0.77863600 0.77903600 0.60735200 1.0
O O87 1 0.78025300 0.78259900 0.80903400 1.0
O O88 1 0.78364300 0.77878800 0.89137900 1.0
O O89 1 0.78207800 0.77928200 0.09144000 1.0
O O90 1 0.79003700 0.78238000 0.29163000 1.0
O O91 1 0.78284900 0.78321000 0.00877900 1.0
O O92 1 0.77768300 0.77918700 0.20852500 1.0
O O93 1 0.78574400 0.78427700 0.40858300 1.0
O O94 1 0.78169300 0.78324600 0.49161900 1.0
O O95 1 0.91923200 0.52111000 0.75048000 1.0
O O96 1 0.91972400 0.52197000 0.95024500 1.0
O O97 1 0.93296600 0.51748700 0.15021000 1.0
O O98 1 0.92403900 0.50972600 0.35027500 1.0
O O99 1 0.91994900 0.51767400 0.54964700 1.0
