SrAl2O4
弹性数据 ELAMP-ID: mp-5492 · 空间群: P6_3 (#173)
基础信息
化学式
SrAl2O4
MP-ID
mp-5492
元素数
3
位点数
42
密度
3.5694
g/cm³
体积
573.84
ų
晶胞参数 a
8.8927
Å
晶胞参数 b
8.8927
Å
晶胞参数 c
8.3791
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3
点群
6
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 |
|---|---|---|---|
| 15.63 | 5.6701 | 1.7 | (1,0,-1,1) |
| 19.97 | 4.4464 | 27.0 | (2,-1,-1,0) |
| 21.21 | 4.1895 | 1.1 | (0,0,0,2) |
| 22.64 | 3.9276 | 13.1 | (2,-1,-1,1) |
| 25.46 | 3.4989 | 1.2 | (2,0,-2,1) |
| 29.29 | 3.0492 | 100.0 | (2,-1,-1,2) |
| 30.72 | 2.9108 | 2.2 | (3,-1,-2,0) |
| 34.15 | 2.6257 | 1.6 | (1,0,-1,3) |
| 34.95 | 2.5671 | 42.4 | (3,0,-3,0) |
| 36.61 | 2.4545 | 5.3 | (3,-3,0,1) |
| 36.61 | 2.4545 | 2.7 | (3,0,-3,1) |
| 37.63 | 2.3905 | 1.4 | (3,-1,-2,2) |
| 38.05 | 2.3651 | 3.6 | (2,-1,-1,3) |
| 39.87 | 2.2609 | 3.3 | (2,0,-2,3) |
| 40.58 | 2.2232 | 9.9 | (4,-2,-2,0) |
| 41.24 | 2.1889 | 18.2 | (3,0,-3,2) |
| 42.05 | 2.1488 | 1.1 | (4,-2,-2,1) |
| 42.31 | 2.1360 | 1.1 | (4,-1,-3,0) |
| 43.19 | 2.0948 | 9.0 | (0,0,0,4) |
| 43.74 | 2.0698 | 1.1 | (4,-1,-3,1) |
| 44.98 | 2.0153 | 2.1 | (3,-1,-2,3) |
| 46.23 | 1.9638 | 8.4 | (2,-4,2,2) |
| 46.23 | 1.9638 | 16.8 | (4,-2,-2,2) |
| 48.01 | 1.8950 | 11.0 | (2,-1,-1,4) |
能量属性
形成能/原子
-3.45288
eV/atom
能量/原子
-7.59222
eV/atom
凸包距离
0.0060
eV/atom
未修正能量
-7.1997
eV/atom
体积/原子
13.66
ų
c/a 比
0.9422
电子属性
金属性
非金属
带隙
4.056
eV
直接带隙
Yes
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
KVRH
79.915
GPa
GVRH
43.078
GPa
杨氏模量 E
109.550
GPa
泊松比 ν
0.272
Pugh 比 K/G
1.855
维氏硬度估算
5.771
GPa
韧性
Brittle
各向异性
0.091
拉梅 λ
51.196
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
0.000
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0910
均匀泊松比 ν
0.2720
Debye 温度
751.9
K
声速
3,866.7
m/s
均匀度
0.2720
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-5492
参考引用
The crystal structure and related material properties of SrAl2O4 were obtained from the Materials Project database (MP-ID: mp-5492, 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_SrAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89270800
_cell_length_b 8.89270843
_cell_length_c 8.37905329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000278
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl2O4
_chemical_formula_sum 'Sr6 Al12 O24'
_cell_volume 573.84375197
_cell_formula_units_Z 6
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 0.28043990 1.0
Sr Sr1 1 0.33333300 0.66666700 0.78043990 1.0
Sr Sr2 1 0.66666700 0.33333300 0.74299021 1.0
Sr Sr3 1 0.33333300 0.66666700 0.24299021 1.0
Sr Sr4 1 -0.00000000 -0.00000000 0.76069950 1.0
Sr Sr5 1 -0.00000000 -0.00000000 0.26069950 1.0
Al Al6 1 0.67665562 0.66095220 0.44708060 1.0
Al Al7 1 0.01570442 0.67665562 0.94708060 1.0
Al Al8 1 0.66095220 0.98429558 0.94708060 1.0
Al Al9 1 0.33904780 0.01570442 0.44708060 1.0
Al Al10 1 0.98429558 0.32334438 0.44708060 1.0
Al Al11 1 0.32334438 0.33904780 0.94708060 1.0
Al Al12 1 0.68361293 0.66373197 0.05437753 1.0
Al Al13 1 0.01988196 0.68361293 0.55437753 1.0
Al Al14 1 0.66373197 0.98011804 0.55437753 1.0
Al Al15 1 0.33626803 0.01988196 0.05437753 1.0
Al Al16 1 0.98011804 0.31638707 0.05437753 1.0
Al Al17 1 0.31638707 0.33626803 0.55437753 1.0
O O18 1 0.54206599 0.44875180 0.51927486 1.0
O O19 1 0.09331419 0.54206599 0.01927486 1.0
O O20 1 0.44875180 0.90668581 0.01927486 1.0
O O21 1 0.55124820 0.09331419 0.51927486 1.0
O O22 1 0.90668581 0.45793401 0.51927486 1.0
O O23 1 0.45793401 0.55124820 0.01927486 1.0
O O24 1 0.20797619 0.78990370 0.43792456 1.0
O O25 1 0.41807249 0.20797619 0.93792456 1.0
O O26 1 0.78990370 0.58192751 0.93792456 1.0
O O27 1 0.21009630 0.41807249 0.43792456 1.0
O O28 1 0.58192751 0.79202381 0.43792456 1.0
O O29 1 0.79202381 0.21009630 0.93792456 1.0
O O30 1 0.88876988 0.11974051 0.53844531 1.0
O O31 1 0.76902937 0.88876988 0.03844531 1.0
O O32 1 0.11974051 0.23097063 0.03844531 1.0
O O33 1 0.88025949 0.76902937 0.53844531 1.0
O O34 1 0.23097063 0.11123012 0.53844531 1.0
O O35 1 0.11123012 0.88025949 0.03844531 1.0
O O36 1 0.27337845 0.36748388 0.75118661 1.0
O O37 1 0.90589457 0.27337845 0.25118661 1.0
O O38 1 0.36748388 0.09410543 0.25118661 1.0
O O39 1 0.63251612 0.90589457 0.75118661 1.0
O O40 1 0.09410543 0.72662155 0.75118661 1.0
O O41 1 0.72662155 0.63251612 0.25118661 1.0
