基础信息
化学式
Ca5As3O14
MP-ID
mp-1214218
元素数
3
位点数
44
密度
3.5944
g/cm³
体积
599.79
ų
晶胞参数 a
9.9367
Å
晶胞参数 b
9.9367
Å
晶胞参数 c
7.0143
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 10.28 | 8.6054 | 7.7 | (1,0,-1,0) |
| 16.30 | 5.4370 | 5.9 | (1,0,-1,1) |
| 17.85 | 4.9683 | 7.5 | (2,-1,-1,0) |
| 20.64 | 4.3027 | 1.3 | (2,0,-2,0) |
| 21.92 | 4.0543 | 50.0 | (2,-1,-1,1) |
| 24.27 | 3.6677 | 5.8 | (2,0,-2,1) |
| 25.40 | 3.5072 | 34.2 | (0,0,0,2) |
| 27.42 | 3.2525 | 7.8 | (3,-1,-2,0) |
| 30.29 | 2.9508 | 100.0 | (3,-1,-2,1) |
| 31.18 | 2.8685 | 62.7 | (3,0,-3,0) |
| 31.22 | 2.8652 | 56.2 | (2,-1,-1,2) |
| 32.95 | 2.7185 | 19.4 | (2,0,-2,2) |
| 33.76 | 2.6550 | 4.6 | (3,0,-3,1) |
| 37.69 | 2.3867 | 7.6 | (4,-1,-3,0) |
| 37.72 | 2.3848 | 1.4 | (3,-1,-2,2) |
| 38.44 | 2.3417 | 10.3 | (4,-2,-2,1) |
| 39.90 | 2.2595 | 18.0 | (4,-1,-3,1) |
| 42.74 | 2.1156 | 1.6 | (2,-1,-1,3) |
| 44.03 | 2.0568 | 3.0 | (4,0,-4,1) |
| 44.70 | 2.0272 | 10.2 | (2,2,-4,2) |
| 44.70 | 2.0272 | 20.4 | (4,-2,-2,2) |
| 45.97 | 1.9742 | 7.3 | (5,-2,-3,0) |
| 47.87 | 1.9004 | 12.2 | (5,-2,-3,1) |
| 47.92 | 1.8985 | 32.7 | (3,-1,-2,3) |
能量属性
形成能/原子
-2.26392
eV/atom
能量/原子
-6.50528
eV/atom
凸包距离
0.2812
eV/atom
未修正能量
-6.4028
eV/atom
体积/原子
13.63
ų
c/a 比
0.7059
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
2.0041
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.003340
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 · 0.636
元素家族
N/A
溶质分数
0.364
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.388
家族
O-rich Multi-Component
基质元素
O · 0.636
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1214218
参考引用
The crystal structure and related material properties of Ca5As3O14 were obtained from the Materials Project database (MP-ID: mp-1214218, 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_Ca5As3O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93668779
_cell_length_b 9.93668779
_cell_length_c 7.01430500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5As3O14
_chemical_formula_sum 'Ca10 As6 O28'
_cell_volume 599.78910593
_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 0.66666700 0.33333300 0.99838500 1.0
Ca Ca1 1 0.33333300 0.66666700 0.00161500 1.0
Ca Ca2 1 0.33333300 0.66666700 0.49838500 1.0
Ca Ca3 1 0.66666700 0.33333300 0.50161500 1.0
Ca Ca4 1 0.75082300 0.99299200 0.75000000 1.0
Ca Ca5 1 0.24917700 0.00700800 0.25000000 1.0
Ca Ca6 1 0.24216800 0.24917700 0.75000000 1.0
Ca Ca7 1 0.75783200 0.75082300 0.25000000 1.0
Ca Ca8 1 0.00700800 0.75783200 0.75000000 1.0
Ca Ca9 1 0.99299200 0.24216800 0.25000000 1.0
As As10 1 0.60073800 0.62779200 0.75000000 1.0
As As11 1 0.39926200 0.37220800 0.25000000 1.0
As As12 1 0.02705400 0.39926200 0.75000000 1.0
As As13 1 0.97294600 0.60073800 0.25000000 1.0
As As14 1 0.37220800 0.97294600 0.75000000 1.0
As As15 1 0.62779200 0.02705400 0.25000000 1.0
O O16 1 0.65813600 0.75013900 0.94393100 1.0
O O17 1 0.34186400 0.24986100 0.05606900 1.0
O O18 1 0.09200300 0.34186400 0.94393100 1.0
O O19 1 0.34186400 0.24986100 0.44393100 1.0
O O20 1 0.90799700 0.65813600 0.05606900 1.0
O O21 1 0.65813600 0.75013900 0.55606900 1.0
O O22 1 0.24986100 0.90799700 0.94393100 1.0
O O23 1 0.90799700 0.65813600 0.44393100 1.0
O O24 1 0.75013900 0.09200300 0.05606900 1.0
O O25 1 0.09200300 0.34186400 0.55606900 1.0
O O26 1 0.75013900 0.09200300 0.44393100 1.0
O O27 1 0.24986100 0.90799700 0.55606900 1.0
O O28 1 0.39949900 0.52883700 0.75000000 1.0
O O29 1 0.60050100 0.47116300 0.25000000 1.0
O O30 1 0.12933800 0.60050100 0.75000000 1.0
O O31 1 0.87066200 0.39949900 0.25000000 1.0
O O32 1 0.47116300 0.87066200 0.75000000 1.0
O O33 1 0.52883700 0.12933800 0.25000000 1.0
O O34 1 0.00000000 0.00000000 0.90485800 1.0
O O35 1 0.00000000 0.00000000 0.09514200 1.0
O O36 1 0.00000000 0.00000000 0.40485800 1.0
O O37 1 0.00000000 0.00000000 0.59514200 1.0
O O38 1 0.82939500 0.32313300 0.75000000 1.0
O O39 1 0.17060500 0.67686700 0.25000000 1.0
O O40 1 0.49373800 0.17060500 0.75000000 1.0
O O41 1 0.50626200 0.82939500 0.25000000 1.0
O O42 1 0.67686700 0.50626200 0.75000000 1.0
O O43 1 0.32313300 0.49373800 0.25000000 1.0
