Sr5P3O12F
弹性数据 ELAMP-ID: mp-6669 · 空间群: P6_3/m (#176)
基础信息
化学式
Sr5P3O12F
MP-ID
mp-6669
元素数
4
位点数
42
密度
3.9854
g/cm³
体积
618.33
ų
晶胞参数 a
9.8499
Å
晶胞参数 b
9.8499
Å
晶胞参数 c
7.3592
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 |
|---|---|---|---|
| 10.37 | 8.5302 | 3.2 | (1,0,-1,0) |
| 15.91 | 5.5721 | 1.1 | (1,0,-1,1) |
| 18.01 | 4.9249 | 1.2 | (2,-1,-1,0) |
| 20.83 | 4.2651 | 19.5 | (2,0,-2,0) |
| 21.71 | 4.0930 | 6.4 | (2,-1,-1,1) |
| 24.19 | 3.6796 | 20.3 | (0,0,0,2) |
| 26.38 | 3.3787 | 31.1 | (1,0,-1,2) |
| 27.67 | 3.2241 | 29.4 | (3,-1,-2,0) |
| 30.26 | 2.9531 | 100.0 | (3,-1,-2,1) |
| 30.32 | 2.9477 | 69.0 | (2,-1,-1,2) |
| 31.46 | 2.8434 | 54.2 | (3,0,-3,0) |
| 32.13 | 2.7861 | 8.8 | (2,0,-2,2) |
| 36.49 | 2.4625 | 1.4 | (4,-2,-2,0) |
| 37.07 | 2.4249 | 1.1 | (3,-1,-2,2) |
| 38.03 | 2.3659 | 10.7 | (4,-1,-3,0) |
| 38.55 | 2.3352 | 1.0 | (4,-2,-2,1) |
| 40.03 | 2.2523 | 1.8 | (4,-1,-3,1) |
| 40.08 | 2.2499 | 3.0 | (3,0,-3,2) |
| 41.11 | 2.1958 | 11.0 | (2,-1,-1,3) |
| 42.38 | 2.1326 | 3.5 | (4,0,-4,0) |
| 42.51 | 2.1264 | 2.4 | (2,0,-2,3) |
| 44.26 | 2.0465 | 32.5 | (4,-2,-2,2) |
| 45.59 | 1.9900 | 23.5 | (4,-1,-3,2) |
| 46.40 | 1.9570 | 6.6 | (5,-2,-3,0) |
能量属性
形成能/原子
-3.42922
eV/atom
能量/原子
-7.52440
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.1098
eV/atom
体积/原子
14.72
ų
c/a 比
0.7471
电子属性
金属性
非金属
带隙
5.212
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0009
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
75.339
GPa
GVRH
40.323
GPa
杨氏模量 E
102.655
GPa
泊松比 ν
0.273
Pugh 比 K/G
1.868
维氏硬度估算
5.369
GPa
韧性
Brittle
各向异性
0.040
拉梅 λ
48.457
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
0.0400
均匀泊松比 ν
0.2730
Debye 温度
859.6
K
声速
3,541.0
m/s
均匀度
0.2730
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-6669
参考引用
The crystal structure and related material properties of Sr5P3O12F were obtained from the Materials Project database (MP-ID: mp-6669, 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_Sr5P3O12F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84985778
_cell_length_b 9.84985778
_cell_length_c 7.35915200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5P3O12F
_chemical_formula_sum 'Sr10 P6 O24 F2'
_cell_volume 618.32717123
_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
Sr Sr0 1 0.66666700 0.33333300 0.49956100 1.0
Sr Sr1 1 0.33333300 0.66666700 0.99956100 1.0
Sr Sr2 1 0.33333300 0.66666700 0.50043900 1.0
Sr Sr3 1 0.66666700 0.33333300 0.00043900 1.0
Sr Sr4 1 0.75808000 0.01136000 0.75000000 1.0
Sr Sr5 1 0.74671900 0.75808000 0.25000000 1.0
Sr Sr6 1 0.01136000 0.25328100 0.25000000 1.0
Sr Sr7 1 0.98864000 0.74671900 0.75000000 1.0
Sr Sr8 1 0.25328100 0.24192000 0.75000000 1.0
Sr Sr9 1 0.24192000 0.98864000 0.25000000 1.0
P P10 1 0.03117000 0.39910200 0.75000000 1.0
P P11 1 0.63206800 0.03117000 0.25000000 1.0
P P12 1 0.39910200 0.36793200 0.25000000 1.0
P P13 1 0.60089800 0.63206800 0.75000000 1.0
P P14 1 0.36793200 0.96883000 0.75000000 1.0
P P15 1 0.96883000 0.60089800 0.25000000 1.0
O O16 1 0.11872900 0.58201400 0.75000000 1.0
O O17 1 0.53671500 0.11872900 0.25000000 1.0
O O18 1 0.58201400 0.46328500 0.25000000 1.0
O O19 1 0.41798600 0.53671500 0.75000000 1.0
O O20 1 0.46328500 0.88127100 0.75000000 1.0
O O21 1 0.88127100 0.41798600 0.25000000 1.0
O O22 1 0.34422600 0.26066200 0.42113600 1.0
O O23 1 0.08356400 0.34422600 0.92113600 1.0
O O24 1 0.26066200 0.91643600 0.92113600 1.0
O O25 1 0.73933800 0.08356400 0.42113600 1.0
O O26 1 0.91643600 0.65577400 0.42113600 1.0
O O27 1 0.65577400 0.73933800 0.92113600 1.0
O O28 1 0.65577400 0.73933800 0.57886400 1.0
O O29 1 0.91643600 0.65577400 0.07886400 1.0
O O30 1 0.73933800 0.08356400 0.07886400 1.0
O O31 1 0.26066200 0.91643600 0.57886400 1.0
O O32 1 0.08356400 0.34422600 0.57886400 1.0
O O33 1 0.34422600 0.26066200 0.07886400 1.0
O O34 1 0.14975300 0.66975200 0.25000000 1.0
O O35 1 0.48000100 0.14975300 0.75000000 1.0
O O36 1 0.66975200 0.51999900 0.75000000 1.0
O O37 1 0.33024800 0.48000100 0.25000000 1.0
O O38 1 0.51999900 0.85024700 0.25000000 1.0
O O39 1 0.85024700 0.33024800 0.75000000 1.0
F F40 1 0.00000000 0.00000000 0.75000000 1.0
F F41 1 0.00000000 0.00000000 0.25000000 1.0
