SrCr9Ga3O19
Alexandria ALEXAlex-ID: agm005254331 · 空间群: P6_3mc (#186)
基础信息
化学式
SrCr9Ga3O19
Alex-ID
agm005254331
元素数
4
位点数
64
空间群
P6_3mc (#186)
晶系
hexagonal
体积
697.46
ų
晶胞参数 a
5.9069
Å
晶胞参数 b
5.9069
Å
晶胞参数 c
23.0816
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
SrCr9Ga3O19
Sr
2.00 · 3.1%
Cr
18.00 · 28.1%
Ga
6.00 · 9.4%
O
38.00 · 59.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.4071
eV/atom
校正后总能量
-537.2413
eV
原始总能量
-474.3203
eV
电子结构
间接带隙
1.8048
eV
直接带隙
1.8048
eV
费米能级态密度
0.0000
总磁矩
54.0000
μB
其他信息
原型 ID
AB3C9D19_0_spg186
分解产物
SrCr9Ga3O19
计算时间
2023-01-01 22:41:51.105679
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254331).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm005254331
data_agm005254331
_cell_length_a 5.90693
_cell_length_b 5.90693
_cell_length_c 23.08158
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 697.46139
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0.66667 0.33333 0.24901 1.00000
Sr2 Sr 0.33333 0.66667 0.74901 1.00000
Cr1 Cr 0.83167 0.66333 0.39247 1.00000
Cr2 Cr 0.83167 0.16833 0.39247 1.00000
Cr3 Cr 0.33667 0.16833 0.39247 1.00000
Cr4 Cr 0.16783 0.33566 0.60777 1.00000
Cr5 Cr 0.16783 0.83217 0.60777 1.00000
Cr6 Cr 0.66434 0.83217 0.60777 1.00000
Cr7 Cr 0.16833 0.33667 0.89247 1.00000
Cr8 Cr 0.16833 0.83167 0.89247 1.00000
Cr9 Cr 0.66333 0.83167 0.89247 1.00000
Cr10 Cr 0.83217 0.66434 0.10777 1.00000
Cr11 Cr 0.83217 0.16783 0.10777 1.00000
Cr12 Cr 0.33566 0.16783 0.10777 1.00000
Cr13 Cr 0.66667 0.33333 0.69128 1.00000
Cr14 Cr 0.33333 0.66667 0.30909 1.00000
Cr15 Cr 0.33333 0.66667 0.19128 1.00000
Cr16 Cr 0.66667 0.33333 0.80909 1.00000
Cr17 Cr 0.00000 0.00000 0.50006 1.00000
Cr18 Cr 0.00000 0.00000 0.00006 1.00000
Ga1 Ga 0.66667 0.33333 0.52751 1.00000
Ga2 Ga 0.33333 0.66667 0.47285 1.00000
Ga3 Ga 0.33333 0.66667 0.02751 1.00000
Ga4 Ga 0.66667 0.33333 0.97285 1.00000
Ga5 Ga 0.00000 0.00000 0.75393 1.00000
Ga6 Ga 0.00000 0.00000 0.25393 1.00000
O1 O 0.00000 0.00000 0.65087 1.00000
O2 O 0.00000 0.00000 0.34834 1.00000
O3 O 0.00000 0.00000 0.15087 1.00000
O4 O 0.00000 0.00000 0.84834 1.00000
O5 O 0.66667 0.33333 0.44482 1.00000
O6 O 0.33333 0.66667 0.55520 1.00000
O7 O 0.33333 0.66667 0.94482 1.00000
O8 O 0.66667 0.33333 0.05520 1.00000
O9 O 0.84275 0.68550 0.55263 1.00000
O10 O 0.84275 0.15725 0.55263 1.00000
O11 O 0.31450 0.15725 0.55263 1.00000
O12 O 0.15717 0.31434 0.44728 1.00000
O13 O 0.15717 0.84283 0.44728 1.00000
O14 O 0.68566 0.84283 0.44728 1.00000
O15 O 0.15725 0.31450 0.05263 1.00000
O16 O 0.15725 0.84275 0.05263 1.00000
O17 O 0.68550 0.84275 0.05263 1.00000
O18 O 0.84283 0.68566 0.94728 1.00000
O19 O 0.84283 0.15717 0.94728 1.00000
O20 O 0.31434 0.15717 0.94728 1.00000
O21 O 0.81839 0.63677 0.75045 1.00000
O22 O 0.81839 0.18161 0.75045 1.00000
O23 O 0.36323 0.18161 0.75045 1.00000
O24 O 0.18161 0.36323 0.25045 1.00000
O25 O 0.18161 0.81839 0.25045 1.00000
O26 O 0.63677 0.81839 0.25045 1.00000
O27 O 0.49264 0.98527 0.65158 1.00000
O28 O 0.49264 0.50736 0.65158 1.00000
O29 O 0.01473 0.50736 0.65158 1.00000
O30 O 0.50763 0.01526 0.34873 1.00000
O31 O 0.50763 0.49237 0.34873 1.00000
O32 O 0.98474 0.49237 0.34873 1.00000
O33 O 0.50736 0.01473 0.15158 1.00000
O34 O 0.50736 0.49264 0.15158 1.00000
O35 O 0.98527 0.49264 0.15158 1.00000
O36 O 0.49237 0.98474 0.84873 1.00000
O37 O 0.49237 0.50763 0.84873 1.00000
O38 O 0.01526 0.50763 0.84873 1.00000
