Sr3Mg22
Alexandria ALEXAlex-ID: agm007759919 · 空间群: I4_1/amd (#141)
基础信息
化学式
Sr3Mg22
Alex-ID
agm007759919
元素数
2
位点数
50
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
1,321.45
ų
晶胞参数 a
14.3861
Å
晶胞参数 b
14.3861
Å
晶胞参数 c
10.3281
Å
α 角
68.95
°
β 角
111.05
°
γ 角
137.95
°
组成
元素组成（原子分数）
组成信息
化学式
Sr3Mg22
Sr
6.00 · 12.0%
Mg
44.00 · 88.0%
能量与稳定性
凸包上方能量
0.0057
eV/atom
形成能
-0.0510
eV/atom
校正后总能量
-82.8512
eV
原始总能量
-82.8512
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
25.5888
总磁矩
0.0000
μB
其他信息
原型 ID
A3B22_1_spg141
分解产物
Sr6Mg23 Sr2Mg17
计算时间
2025-01-22 19:51:51
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: agm007759919).
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 agm007759919
data_agm007759919
_cell_length_a 14.38613
_cell_length_b 14.38613
_cell_length_c 10.32808
_cell_angle_alpha 68.94772
_cell_angle_beta 111.05228
_cell_angle_gamma 137.94777
_cell_volume 1321.45069
_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 0.24764 0.75236 0.49782 1.00000
Sr2 Sr 0.99767 0.00233 0.74757 1.00000
Sr3 Sr 0.75236 0.24764 0.50218 1.00000
Sr4 Sr 0.00233 0.99767 0.25243 1.00000
Sr5 Sr 0.37497 0.62503 0.12508 1.00000
Sr6 Sr 0.62503 0.37497 0.87492 1.00000
Mg1 Mg 0.18320 0.30656 0.95667 1.00000
Mg2 Mg 0.69344 0.81680 0.95667 1.00000
Mg3 Mg 0.45629 0.07947 0.68317 1.00000
Mg4 Mg 0.92053 0.54371 0.68317 1.00000
Mg5 Mg 0.18349 0.30692 0.41975 1.00000
Mg6 Mg 0.69308 0.81651 0.41975 1.00000
Mg7 Mg 0.45642 0.07945 0.19385 1.00000
Mg8 Mg 0.92055 0.54358 0.19385 1.00000
Mg9 Mg 0.81680 0.69344 0.04333 1.00000
Mg10 Mg 0.30656 0.18320 0.04333 1.00000
Mg11 Mg 0.54371 0.92053 0.31683 1.00000
Mg12 Mg 0.07947 0.45629 0.31683 1.00000
Mg13 Mg 0.81651 0.69308 0.58025 1.00000
Mg14 Mg 0.30692 0.18349 0.58025 1.00000
Mg15 Mg 0.54358 0.92055 0.80615 1.00000
Mg16 Mg 0.07945 0.45642 0.80615 1.00000
Mg17 Mg 0.12563 0.87437 0.59417 1.00000
Mg18 Mg 0.09415 0.34276 0.62558 1.00000
Mg19 Mg 0.65724 0.90585 0.62558 1.00000
Mg20 Mg 0.12572 0.87428 0.15698 1.00000
Mg21 Mg 0.87437 0.12563 0.40583 1.00000
Mg22 Mg 0.90585 0.65724 0.37442 1.00000
Mg23 Mg 0.34276 0.09415 0.37442 1.00000
Mg24 Mg 0.87428 0.12572 0.84302 1.00000
Mg25 Mg 0.38311 0.61689 0.78077 1.00000
Mg26 Mg 0.28042 0.01405 0.88346 1.00000
Mg27 Mg 0.98595 0.71958 0.88346 1.00000
Mg28 Mg 0.38311 0.61689 0.48647 1.00000
Mg29 Mg 0.61689 0.38311 0.21923 1.00000
Mg30 Mg 0.71958 0.98595 0.11654 1.00000
Mg31 Mg 0.01405 0.28042 0.11654 1.00000
Mg32 Mg 0.61689 0.38311 0.51353 1.00000
Mg33 Mg 0.23885 0.76115 0.14324 1.00000
Mg34 Mg 0.64253 0.66538 0.73877 1.00000
Mg35 Mg 0.33462 0.35747 0.73877 1.00000
Mg36 Mg 0.23856 0.76144 0.83468 1.00000
Mg37 Mg 0.76115 0.23885 0.85676 1.00000
Mg38 Mg 0.35747 0.33462 0.26123 1.00000
Mg39 Mg 0.66538 0.64253 0.26123 1.00000
Mg40 Mg 0.76144 0.23856 0.16532 1.00000
Mg41 Mg 0.50000 0.50000 0.00000 1.00000
Mg42 Mg 0.50000 0.00000 0.00000 1.00000
Mg43 Mg 0.00000 0.50000 0.00000 1.00000
Mg44 Mg 0.50000 0.50000 0.50000 1.00000
