Ca5P3O12F
弹性数据 ELAMP-ID: mp-6473 · 空间群: P6_3/m (#176)
基础信息
化学式
Ca5P3O12F
MP-ID
mp-6473
元素数
4
位点数
42
密度
3.2078
g/cm³
体积
522.11
ų
晶胞参数 a
9.3619
Å
晶胞参数 b
9.3619
Å
晶胞参数 c
6.8787
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
Yes
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 |
|---|---|---|---|
| 10.91 | 8.1076 | 9.0 | (1,0,-1,0) |
| 16.90 | 5.2452 | 4.0 | (1,0,-1,1) |
| 18.96 | 4.6809 | 1.3 | (2,-1,-1,0) |
| 21.93 | 4.0538 | 5.8 | (2,0,-2,0) |
| 22.98 | 3.8699 | 6.3 | (2,-1,-1,1) |
| 25.50 | 3.4925 | 2.2 | (2,0,-2,1) |
| 25.91 | 3.4393 | 37.0 | (0,0,0,2) |
| 28.18 | 3.1662 | 12.0 | (1,0,-1,2) |
| 29.14 | 3.0644 | 5.0 | (2,1,-3,0) |
| 29.14 | 3.0644 | 9.9 | (3,-1,-2,0) |
| 31.97 | 2.7992 | 100.0 | (3,-1,-2,1) |
| 32.30 | 2.7716 | 40.2 | (2,-1,-1,2) |
| 33.15 | 2.7025 | 57.0 | (3,0,-3,0) |
| 34.19 | 2.6226 | 26.3 | (2,0,-2,2) |
| 35.69 | 2.5154 | 4.1 | (3,0,-3,1) |
| 39.38 | 2.2880 | 6.2 | (3,-1,-2,2) |
| 40.10 | 2.2487 | 22.6 | (4,-1,-3,0) |
| 40.72 | 2.2157 | 3.1 | (4,-2,-2,1) |
| 42.29 | 2.1374 | 2.0 | (3,1,-4,1) |
| 42.29 | 2.1374 | 4.1 | (4,-1,-3,1) |
| 42.54 | 2.1250 | 1.2 | (3,0,-3,2) |
| 43.97 | 2.0591 | 4.9 | (2,-1,-1,3) |
| 44.71 | 2.0269 | 1.2 | (4,0,-4,0) |
| 45.45 | 1.9958 | 4.1 | (2,0,-2,3) |
能量属性
形成能/原子
-3.42065
eV/atom
能量/原子
-7.59039
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.7987
eV/atom
体积/原子
12.43
ų
c/a 比
0.7348
电子属性
金属性
非金属
带隙
5.517
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
KVRH
83.004
GPa
GVRH
46.252
GPa
杨氏模量 E
117.020
GPa
泊松比 ν
0.265
Pugh 比 K/G
1.795
维氏硬度估算
6.506
GPa
韧性
Brittle
各向异性
0.094
拉梅 λ
52.169
GPa
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
0.143
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0940
均匀泊松比 ν
0.2650
Debye 温度
650.0
K
声速
4,223.1
m/s
均匀度
0.2650
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-6473
参考引用
The crystal structure and related material properties of Ca5P3O12F were obtained from the Materials Project database (MP-ID: mp-6473, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ca5P3O12F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36188738
_cell_length_b 9.36188739
_cell_length_c 6.87865062
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999870
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5P3O12F
_chemical_formula_sum 'Ca10 P6 O24 F2'
_cell_volume 522.10844045
_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 0.50126573 1.0
Ca Ca1 1 0.33333300 0.66666700 0.00126573 1.0
Ca Ca2 1 0.33333300 0.66666700 0.49952237 1.0
Ca Ca3 1 0.66666700 0.33333300 0.99952237 1.0
Ca Ca4 1 0.99348955 0.24208633 0.75072350 1.0
Ca Ca5 1 0.75791367 0.75140422 0.75072350 1.0
Ca Ca6 1 0.24859578 0.00651045 0.75072350 1.0
Ca Ca7 1 0.00651045 0.75791367 0.25072350 1.0
Ca Ca8 1 0.24208633 0.24859578 0.25072350 1.0
Ca Ca9 1 0.75140422 0.99348955 0.25072350 1.0
P P10 1 0.36848207 0.39867545 0.75072288 1.0
P P11 1 0.60132455 0.96980662 0.75072288 1.0
P P12 1 0.03019338 0.63151793 0.75072288 1.0
P P13 1 0.63151793 0.60132455 0.25072288 1.0
P P14 1 0.39867545 0.03019338 0.25072288 1.0
P P15 1 0.96980662 0.36848207 0.25072288 1.0
O O16 1 0.48436777 0.32710958 0.75096366 1.0
O O17 1 0.67289042 0.15725718 0.75096366 1.0
O O18 1 0.84274282 0.51563223 0.75096366 1.0
O O19 1 0.51563223 0.67289042 0.25096366 1.0
O O20 1 0.32710958 0.84274282 0.25096366 1.0
O O21 1 0.15725718 0.48436777 0.25096366 1.0
O O22 1 0.25573326 0.34083164 0.57125168 1.0
O O23 1 0.65916836 0.91490161 0.57125168 1.0
O O24 1 0.08509839 0.74426674 0.57125168 1.0
O O25 1 0.74426674 0.65916836 0.07125168 1.0
O O26 1 0.34083164 0.08509839 0.07125168 1.0
O O27 1 0.91490161 0.25573326 0.07125168 1.0
O O28 1 0.74339624 0.65727111 0.43092547 1.0
O O29 1 0.34272889 0.08612414 0.43092547 1.0
O O30 1 0.91387586 0.25660376 0.43092547 1.0
O O31 1 0.25660376 0.34272889 0.93092547 1.0
O O32 1 0.65727111 0.91387586 0.93092547 1.0
O O33 1 0.08612414 0.74339624 0.93092547 1.0
O O34 1 0.46674218 0.58891814 0.74972800 1.0
O O35 1 0.41108186 0.87782404 0.74972800 1.0
O O36 1 0.12217596 0.53325782 0.74972800 1.0
O O37 1 0.53325782 0.41108186 0.24972800 1.0
O O38 1 0.58891814 0.12217596 0.24972800 1.0
O O39 1 0.87782404 0.46674218 0.24972800 1.0
F F40 1 0.00000000 0.00000000 0.75626634 1.0
F F41 1 0.00000000 0.00000000 0.25626634 1.0
