基础信息
化学式
Ca33Mo27O80
MP-ID
mp-1229268
元素数
3
位点数
140
密度
4.4719
g/cm³
体积
1,928.26
ų
晶胞参数 a
12.5245
Å
晶胞参数 b
12.5245
Å
晶胞参数 c
15.1506
Å
α 角
65.59
°
β 角
65.59
°
γ 角
90.00
°
空间群
I4/m
点群
4/m
晶体系统
Tetragonal
Bravais 格子
tI
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 |
|---|---|---|---|
| 12.32 | 7.1856 | 21.2 | (1,-1,1) |
| 14.14 | 6.2622 | 30.8 | (2,0,1) |
| 14.41 | 6.1463 | 18.7 | (0,0,2) |
| 20.24 | 4.3865 | 1.0 | (2,0,-1) |
| 23.60 | 3.7698 | 4.8 | (3,-1,0) |
| 23.93 | 3.7188 | 1.5 | (1,-1,3) |
| 24.78 | 3.5928 | 16.8 | (2,-2,2) |
| 28.51 | 3.1311 | 4.0 | (4,0,2) |
| 29.06 | 3.0732 | 2.3 | (0,0,4) |
| 31.16 | 2.8704 | 19.7 | (3,-3,1) |
| 31.41 | 2.8478 | 100.0 | (3,-1,-2) |
| 31.96 | 2.8006 | 36.6 | (4,2,3) |
| 35.22 | 2.5485 | 3.2 | (4,2,1) |
| 35.56 | 2.5247 | 1.9 | (2,-2,4) |
| 37.33 | 2.4086 | 22.9 | (5,-1,1) |
| 37.55 | 2.3952 | 2.8 | (3,-3,3) |
| 37.98 | 2.3690 | 2.6 | (1,-1,5) |
| 40.75 | 2.2140 | 2.0 | (4,4,4) |
| 42.93 | 2.1067 | 6.0 | (5,-1,-1) |
| 43.32 | 2.0888 | 3.1 | (3,-1,-4) |
| 43.35 | 2.0874 | 10.2 | (6,0,3) |
| 43.73 | 2.0700 | 3.9 | (4,-2,-3) |
| 44.21 | 2.0488 | 22.0 | (0,0,6) |
| 45.82 | 1.9803 | 22.9 | (6,2,4) |
能量属性
形成能/原子
-2.48220
eV/atom
能量/原子
-7.87402
eV/atom
凸包距离
0.1649
eV/atom
未修正能量
-6.8639
eV/atom
体积/原子
13.77
ų
c/a 比
1.2097
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
59.9981
μB
磁有序
FM
磁性位点数
27
磁化强度/体积
0.031120
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 · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
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
0.9778
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.1296
J/mol·K
Ω 参数
1.2543
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.977%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0216
越小混合越稳定
VEC
3.914
价电子浓度，影响相稳定性
混合焓 ΔH_mix
5.526
kJ/mol 且负值为放热混合
熵归一化
0.8901
固溶体倾向
0
相趋势
IM
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-1229268
参考引用
The crystal structure and related material properties of Ca33Mo27O80 were obtained from the Materials Project database (MP-ID: mp-1229268, 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_Ca33Mo27O80
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52447746
_cell_length_b 12.52447746
_cell_length_c 15.15062247
_cell_angle_alpha 65.58567478
_cell_angle_beta 65.58567475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca33Mo27O80
_chemical_formula_sum 'Ca33 Mo27 O80'
_cell_volume 1928.26166937
_cell_formula_units_Z 1
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 0.75000000 0.75000000 0.50000000 1.0
Ca Ca1 1 0.11111479 0.30980469 0.15592144 1.0
Ca Ca2 1 0.36458361 0.05843328 0.65741559 1.0
Ca Ca3 1 0.61375839 0.81159067 0.15403461 1.0
Ca Ca4 1 0.85931092 0.56329061 0.65402045 1.0
Ca Ca5 1 0.48666863 0.78268894 0.65402045 1.0
Ca Ca6 1 0.73296377 0.53427387 0.15592144 1.0
Ca Ca7 1 0.97800080 0.28415112 0.65741559 1.0
Ca Ca8 1 0.23220700 0.03437472 0.15403461 1.0
Ca Ca9 1 0.78268894 0.85931092 0.65402045 1.0
Ca Ca10 1 0.03437472 0.61375839 0.15403461 1.0
Ca Ca11 1 0.28415112 0.36458361 0.65741559 1.0
Ca Ca12 1 0.53427387 0.11111479 0.15592144 1.0
Ca Ca13 1 0.81159067 0.23220700 0.15403461 1.0
Ca Ca14 1 0.05843328 0.97800080 0.65741559 1.0
Ca Ca15 1 0.30980469 0.73296377 0.15592144 1.0
Ca Ca16 1 0.56329061 0.48666863 0.65402045 1.0
Ca Ca17 1 0.64068908 0.93670939 0.34597955 1.0
Ca Ca18 1 0.88624161 0.68840933 0.84596539 1.0
Ca Ca19 1 0.13541639 0.44156672 0.34258441 1.0
Ca Ca20 1 0.38888521 0.19019531 0.84407856 1.0
Ca Ca21 1 0.26779300 0.46562528 0.84596539 1.0
Ca Ca22 1 0.52199920 0.21584888 0.34258441 1.0
Ca Ca23 1 0.76703623 0.96572613 0.84407856 1.0
Ca Ca24 1 0.01333137 0.71731106 0.34597955 1.0
Ca Ca25 1 0.96572613 0.38888521 0.84407856 1.0
Ca Ca26 1 0.21584888 0.13541639 0.34258441 1.0
Ca Ca27 1 0.46562528 0.88624161 0.84596539 1.0
Ca Ca28 1 0.71731106 0.64068908 0.34597955 1.0
Ca Ca29 1 0.93670939 0.01333137 0.34597955 1.0
Ca Ca30 1 0.19019531 0.76703623 0.84407856 1.0
Ca Ca31 1 0.44156672 0.52199920 0.34258441 1.0
Ca Ca32 1 0.68840933 0.26779300 0.84596539 1.0
Mo Mo33 1 0.07839722 0.79542510 0.50000000 1.0
Mo Mo34 1 0.57013183 0.29762013 0.50000000 1.0
Mo Mo35 1 0.82295898 0.04670673 0.99851372 1.0
Mo Mo36 1 0.32147270 0.54522045 0.00148628 1.0
Mo Mo37 1 0.67704102 0.45329327 0.00148628 1.0
Mo Mo38 1 0.17852730 0.95477955 0.99851372 1.0
Mo Mo39 1 0.42160278 0.70457490 0.50000000 1.0
Mo Mo40 1 0.92986817 0.20237987 0.50000000 1.0
Mo Mo41 1 0.70457490 0.07839722 0.50000000 1.0
Mo Mo42 1 0.20237987 0.57013183 0.50000000 1.0
Mo Mo43 1 0.45329327 0.32147270 0.00148628 1.0
Mo Mo44 1 0.95477955 0.82295898 0.99851372 1.0
Mo Mo45 1 0.04670673 0.17852730 0.99851372 1.0
Mo Mo46 1 0.54522045 0.67704102 0.00148628 1.0
Mo Mo47 1 0.79542510 0.42160278 0.50000000 1.0
Mo Mo48 1 0.29762013 0.92986817 0.50000000 1.0
Mo Mo49 1 0.91722808 0.91722808 0.16554384 1.0
Mo Mo50 1 0.41304923 0.41304923 0.17390154 1.0
Mo Mo51 1 0.66565606 0.16565606 0.66868788 1.0
Mo Mo52 1 0.16565606 0.66565606 0.66868788 1.0
Mo Mo53 1 0.58277192 0.58277192 0.83445616 1.0
Mo Mo54 1 0.08695077 0.08695077 0.82609846 1.0
Mo Mo55 1 0.33434394 0.83434394 0.33131212 1.0
Mo Mo56 1 0.83434394 0.33434394 0.33131212 1.0
Mo Mo57 1 -0.00000000 0.50000000 0.00000000 1.0
Mo Mo58 1 0.25000000 0.25000000 0.50000000 1.0
Mo Mo59 1 0.50000000 -0.00000000 0.00000000 1.0
O O60 1 0.00096796 0.30813953 0.33812205 1.0
O O61 1 0.49944511 0.80916862 0.33743825 1.0
O O62 1 0.75108384 0.55769248 0.84002038 1.0
O O63 1 0.25203024 0.06057551 0.83520290 1.0
O O64 1 0.16311664 0.85339314 0.33743825 1.0
O O65 1 0.66090999 0.35373842 0.33812205 1.0
O O66 1 0.91276686 0.10422159 0.83520290 1.0
O O67 1 0.40889578 0.60228714 0.84002038 1.0
O O68 1 0.35373842 0.00096796 0.33812205 1.0
O O69 1 0.85339314 0.49944511 0.33743825 1.0
O O70 1 0.10422159 0.25203024 0.83520290 1.0
O O71 1 0.60228714 0.75108384 0.84002038 1.0
O O72 1 0.80916862 0.16311664 0.33743825 1.0
O O73 1 0.30813953 0.66090999 0.33812205 1.0
O O74 1 0.55769248 0.40889578 0.84002038 1.0
O O75 1 0.06057551 0.91276686 0.83520290 1.0
O O76 1 0.74891616 0.94230752 0.15997962 1.0
O O77 1 0.24796976 0.43942449 0.16479710 1.0
O O78 1 0.49903204 0.19186047 0.66187795 1.0
O O79 1 0.00055489 0.69083138 0.66256175 1.0
O O80 1 0.58723314 0.39577841 0.16479710 1.0
O O81 1 0.09110422 0.89771286 0.15997962 1.0
O O82 1 0.33688336 0.64660686 0.66256175 1.0
O O83 1 0.83909001 0.14626158 0.66187795 1.0
O O84 1 0.39577841 0.24796976 0.16479710 1.0
O O85 1 0.89771286 0.74891616 0.15997962 1.0
O O86 1 0.14626158 0.49903204 0.66187795 1.0
O O87 1 0.64660686 0.00055489 0.66256175 1.0
O O88 1 0.94230752 0.09110422 0.15997962 1.0
O O89 1 0.43942449 0.58723314 0.16479710 1.0
O O90 1 0.69083138 0.33688336 0.66256175 1.0
O O91 1 0.19186047 0.83909001 0.66187795 1.0
O O92 1 0.30158300 0.37310482 0.00205390 1.0
O O93 1 0.80363690 0.87515872 0.99794610 1.0
O O94 1 0.05277037 0.62411239 0.50000000 1.0
O O95 1 0.55189545 0.12703398 0.50000000 1.0
O O96 1 0.44722963 0.87588761 0.50000000 1.0
O O97 1 0.94810455 0.37296602 0.50000000 1.0
O O98 1 0.19841700 0.12689518 0.99794610 1.0
O O99 1 0.69636310 0.62484128 0.00205390 1.0
O O100 1 0.87588761 0.05277037 0.50000000 1.0
O O101 1 0.37296602 0.55189545 0.50000000 1.0
O O102 1 0.62484128 0.30158300 0.00205390 1.0
O O103 1 0.12689518 0.80363690 0.99794610 1.0
O O104 1 0.87515872 0.19841700 0.99794610 1.0
O O105 1 0.37310482 0.69636310 0.00205390 1.0
O O106 1 0.62411239 0.44722963 0.50000000 1.0
O O107 1 0.12703398 0.94810455 0.50000000 1.0
O O108 1 0.84303604 0.42871973 0.00141534 1.0
O O109 1 0.34445138 0.93013508 0.99858466 1.0
O O110 1 0.58056089 0.67893073 0.50000000 1.0
O O111 1 0.09953858 0.17994170 0.50000000 1.0
O O112 1 0.91943911 0.82106927 0.50000000 1.0
O O113 1 0.40046142 0.32005830 0.50000000 1.0
O O114 1 0.65696396 0.07128027 0.99858466 1.0
O O115 1 0.15554862 0.56986492 0.00141534 1.0
O O116 1 0.07128027 0.34445138 0.99858466 1.0
O O117 1 0.56986492 0.84303604 0.00141534 1.0
O O118 1 0.82106927 0.58056089 0.50000000 1.0
O O119 1 0.32005830 0.09953858 0.50000000 1.0
O O120 1 0.67893073 0.91943911 0.50000000 1.0
O O121 1 0.17994170 0.40046142 0.50000000 1.0
O O122 1 0.42871973 0.15554862 0.00141534 1.0
O O123 1 0.93013508 0.65696396 0.99858466 1.0
O O124 1 0.62608678 0.12315452 0.25069179 1.0
O O125 1 0.12322143 0.62615369 0.25069179 1.0
O O126 1 0.37684548 0.37677857 0.74930821 1.0
O O127 1 0.87384631 0.87391322 0.74930821 1.0
O O128 1 0.12315452 0.12322143 0.25069179 1.0
O O129 1 0.62615369 0.62608678 0.25069179 1.0
O O130 1 0.87391322 0.37684548 0.74930821 1.0
O O131 1 0.37677857 0.87384631 0.74930821 1.0
O O132 1 0.91642362 0.41642362 0.16715276 1.0
O O133 1 0.41642362 0.91642362 0.16715276 1.0
O O134 1 0.66298196 0.66298196 0.67403608 1.0
O O135 1 0.17118359 0.17118359 0.65763282 1.0
O O136 1 0.08357638 0.58357638 0.83284724 1.0
O O137 1 0.58357638 0.08357638 0.83284724 1.0
O O138 1 0.83701804 0.83701804 0.32596392 1.0
O O139 1 0.32881641 0.32881641 0.34236718 1.0
