Ca3La7Ti5Cr5O30
高熵材料 HEAMP-ID: mp-744126 · 空间群: Pm (#6)
基础信息
化学式
Ca3La7Ti5Cr5O30
MP-ID
mp-744126
元素数
5
位点数
100
密度
5.6550
g/cm³
体积
1,216.77
ų
晶胞参数 a
5.5640
Å
晶胞参数 b
5.5716
Å
晶胞参数 c
39.2508
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.31
°
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 |
|---|---|---|---|
| 4.50 | 19.6254 | 4.2 | (0,0,2) |
| 9.01 | 9.8127 | 8.0 | (0,0,4) |
| 13.54 | 6.5418 | 4.6 | (0,0,6) |
| 15.93 | 5.5639 | 2.0 | (1,0,0) |
| 16.54 | 5.3597 | 1.9 | (0,1,2) |
| 16.56 | 5.3530 | 2.1 | (1,0,2) |
| 17.30 | 5.1261 | 4.6 | (0,1,3) |
| 17.32 | 5.1202 | 4.5 | (1,0,3) |
| 18.31 | 4.8450 | 1.7 | (0,1,4) |
| 18.33 | 4.8400 | 1.6 | (1,0,4) |
| 19.54 | 4.5435 | 6.3 | (0,1,5) |
| 19.56 | 4.5394 | 5.6 | (1,0,5) |
| 20.94 | 4.2416 | 1.4 | (0,1,6) |
| 20.96 | 4.2383 | 1.2 | (1,0,6) |
| 22.50 | 3.9522 | 3.3 | (0,1,7) |
| 22.51 | 3.9495 | 3.2 | (1,0,7) |
| 22.52 | 3.9475 | 9.9 | (1,-1,0) |
| 22.65 | 3.9265 | 9.5 | (1,1,0) |
| 22.65 | 3.9251 | 11.3 | (0,0,10) |
| 24.17 | 3.6821 | 1.1 | (0,1,8) |
| 24.19 | 3.6800 | 1.1 | (1,0,8) |
| 24.30 | 3.6623 | 2.1 | (1,-1,4) |
| 24.42 | 3.6455 | 2.2 | (1,1,4) |
| 25.25 | 3.5267 | 3.1 | (1,-1,5) |
能量属性
形成能/原子
-3.38019
eV/atom
能量/原子
-8.91520
eV/atom
凸包距离
0.0452
eV/atom
未修正能量
-8.3031
eV/atom
体积/原子
12.17
ų
c/a 比
7.0544
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
27.2684
μB
磁有序
FiM
磁性位点数
20
磁化强度/体积
0.022410
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
0.1434
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.085%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0453
越小混合越稳定
VEC
3.940
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-47.673
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-744126
参考引用
The crystal structure and related material properties of Ca3La7Ti5Cr5O30 were obtained from the Materials Project database (MP-ID: mp-744126, 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_Ca3La7Ti5Cr5O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56401030
_cell_length_b 5.57158498
_cell_length_c 39.25082494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.30540071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3La7Ti5Cr5O30
_chemical_formula_sum 'Ca6 La14 Ti10 Cr10 O60'
_cell_volume 1216.77226896
_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 0.03758283 0.99033061 0.25000000 1.0
Ca Ca1 1 0.53074160 0.51037438 0.04954123 1.0
Ca Ca2 1 0.53074160 0.51037438 0.45045877 1.0
Ca Ca3 1 0.96170921 0.00981574 0.54917574 1.0
Ca Ca4 1 0.96320813 0.01045889 0.75000000 1.0
Ca Ca5 1 0.96170921 0.00981574 0.95082426 1.0
La La6 1 0.03169288 0.99443527 0.04866070 1.0
La La7 1 0.03169288 0.99443527 0.45133930 1.0
La La8 1 0.02668864 0.99356518 0.64961017 1.0
La La9 1 0.02668864 0.99356518 0.85038983 1.0
La La10 1 0.47565932 0.49317074 0.35093658 1.0
La La11 1 0.47565932 0.49317074 0.14906342 1.0
La La12 1 0.47638600 0.49321665 0.54812053 1.0
La La13 1 0.47741971 0.49330197 0.75000000 1.0
La La14 1 0.47638600 0.49321665 0.95187947 1.0
La La15 1 0.52412106 0.50796790 0.25000000 1.0
La La16 1 0.52516733 0.50657551 0.64936684 1.0
La La17 1 0.52516733 0.50657551 0.85063316 1.0
La La18 1 0.97228891 0.00548406 0.15048329 1.0
La La19 1 0.97228891 0.00548406 0.34951671 1.0
Ti Ti20 1 0.99946603 0.50144139 0.09877718 1.0
Ti Ti21 1 0.99946603 0.50144139 0.40122282 1.0
Ti Ti22 1 0.00100019 0.49927597 0.79910474 1.0
Ti Ti23 1 0.00088645 0.49844161 0.90167563 1.0
Ti Ti24 1 0.99959963 0.49924618 0.99995239 1.0
Ti Ti25 1 0.99986267 0.50166194 0.20101408 1.0
Ti Ti26 1 0.99986267 0.50166194 0.29898592 1.0
Ti Ti27 1 0.99959963 0.49924618 0.50004761 1.0
Ti Ti28 1 0.00100019 0.49927597 0.70089526 1.0
Ti Ti29 1 0.00088645 0.49844161 0.59832437 1.0
Cr Cr30 1 0.50022821 0.99988615 0.09915924 1.0
Cr Cr31 1 0.50056878 0.99877751 0.49964488 1.0
Cr Cr32 1 0.49942916 0.00125770 0.29946274 1.0
Cr Cr33 1 0.50056878 0.99877751 0.00035512 1.0
Cr Cr34 1 0.50008142 0.99979407 0.70037923 1.0
Cr Cr35 1 0.50003941 0.00000099 0.90107615 1.0
Cr Cr36 1 0.49942916 0.00125770 0.20053726 1.0
Cr Cr37 1 0.50022821 0.99988615 0.40084076 1.0
Cr Cr38 1 0.50003941 0.00000099 0.59892385 1.0
Cr Cr39 1 0.50008142 0.99979407 0.79962077 1.0
O O40 1 0.01008093 0.57266038 0.14988596 1.0
O O41 1 0.01008093 0.57266038 0.35011404 1.0
O O42 1 0.01241086 0.58201275 0.54967623 1.0
O O43 1 0.01041383 0.58225484 0.75000000 1.0
O O44 1 0.01241086 0.58201275 0.95032377 1.0
O O45 1 0.22067847 0.22380415 0.10864454 1.0
O O46 1 0.22571943 0.23034073 0.19111789 1.0
O O47 1 0.22571943 0.23034073 0.30888211 1.0
O O48 1 0.22067847 0.22380415 0.39135546 1.0
O O49 1 0.21694883 0.21943537 0.50856610 1.0
O O50 1 0.22235114 0.22735760 0.59134553 1.0
O O51 1 0.22194489 0.22626744 0.70848261 1.0
O O52 1 0.22194489 0.22626744 0.79151739 1.0
O O53 1 0.22235114 0.22735760 0.90865447 1.0
O O54 1 0.21694883 0.21943537 0.99143390 1.0
O O55 1 0.27703542 0.71448894 0.00915858 1.0
O O56 1 0.27365000 0.71920371 0.09157344 1.0
O O57 1 0.27372863 0.72447267 0.20802637 1.0
O O58 1 0.27372863 0.72447267 0.29197363 1.0
O O59 1 0.27365000 0.71920371 0.40842656 1.0
O O60 1 0.27226352 0.72379197 0.60841408 1.0
O O61 1 0.27399100 0.72268108 0.80887467 1.0
O O62 1 0.27703542 0.71448894 0.49084142 1.0
O O63 1 0.27226352 0.72379197 0.89158592 1.0
O O64 1 0.27399100 0.72268108 0.69112533 1.0
O O65 1 0.47883797 0.09138947 0.05000866 1.0
O O66 1 0.48440098 0.08093206 0.64973717 1.0
O O67 1 0.47558601 0.08670048 0.25000000 1.0
O O68 1 0.47883797 0.09138947 0.44999134 1.0
O O69 1 0.48440098 0.08093206 0.85026283 1.0
O O70 1 0.51438578 0.91873868 0.34994503 1.0
O O71 1 0.51438578 0.91873868 0.15005497 1.0
O O72 1 0.52421262 0.91355224 0.54961518 1.0
O O73 1 0.52474745 0.91431524 0.75000000 1.0
O O74 1 0.52421262 0.91355224 0.95038482 1.0
O O75 1 0.73084137 0.27323305 0.10892960 1.0
O O76 1 0.72472853 0.27872056 0.30870946 1.0
O O77 1 0.72472853 0.27872056 0.19129054 1.0
O O78 1 0.73084137 0.27323305 0.39107040 1.0
O O79 1 0.72857493 0.27611145 0.50814350 1.0
O O80 1 0.72624563 0.27946486 0.59170524 1.0
O O81 1 0.72613444 0.27742788 0.70790798 1.0
O O82 1 0.72624563 0.27946486 0.90829476 1.0
O O83 1 0.72613444 0.27742788 0.79209202 1.0
O O84 1 0.72857493 0.27611145 0.99185650 1.0
O O85 1 0.77833466 0.77184405 0.00869666 1.0
O O86 1 0.77848600 0.77392608 0.09224199 1.0
O O87 1 0.77816601 0.77604535 0.20851138 1.0
O O88 1 0.77816601 0.77604535 0.29148862 1.0
O O89 1 0.77848600 0.77392608 0.40775801 1.0
O O90 1 0.77833466 0.77184405 0.49130334 1.0
O O91 1 0.77528497 0.77091658 0.60875901 1.0
O O92 1 0.77490470 0.77027860 0.69085465 1.0
O O93 1 0.77490470 0.77027860 0.80914535 1.0
O O94 1 0.77528497 0.77091658 0.89124099 1.0
O O95 1 0.98913759 0.41822946 0.25000000 1.0
O O96 1 0.98155278 0.42601479 0.05010136 1.0
O O97 1 0.99150137 0.42668675 0.64971159 1.0
O O98 1 0.98155278 0.42601479 0.44989864 1.0
O O99 1 0.99150137 0.42668675 0.85028841 1.0
