MgHAu2F11
Alexandria ALEXAlex-ID: agm005225083 · 空间群: P2_1/c (#14)
基础信息
化学式
MgHAu2F11
Alex-ID
agm005225083
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
909.42
ų
晶胞参数 a
15.9395
Å
晶胞参数 b
5.4267
Å
晶胞参数 c
10.5141
Å
α 角
89.53
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
MgHAu2F11
Mg
4.00 · 6.7%
H
4.00 · 6.7%
Au
8.00 · 13.3%
F
44.00 · 73.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.8849
eV/atom
校正后总能量
-221.1541
eV
原始总能量
-221.1541
eV
电子结构
间接带隙
1.7188
eV
直接带隙
1.7603
eV
费米能级态密度
0.0000
总磁矩
-0.0003
μB
其他信息
原型 ID
ABC2D11_2_spg14
分解产物
MgHAu2F11
计算时间
2023-03-22 23:13:40.616894
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: agm005225083).
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 agm005225083
data_agm005225083
_cell_length_a 15.93955
_cell_length_b 5.42668
_cell_length_c 10.51406
_cell_angle_alpha 89.53475
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 909.42364
_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
Mg1 Mg 0.76490 0.04855 0.38331 1.00000
Mg2 Mg 0.26490 0.95145 0.11669 1.00000
Mg3 Mg 0.23510 0.95145 0.61669 1.00000
Mg4 Mg 0.73510 0.04855 0.88331 1.00000
H1 H 0.58891 0.99538 0.40876 1.00000
H2 H 0.08891 0.00462 0.09124 1.00000
H3 H 0.41109 0.00462 0.59124 1.00000
H4 H 0.91109 0.99538 0.90876 1.00000
Au1 Au 0.77681 0.54726 0.63257 1.00000
Au2 Au 0.27681 0.45274 0.86743 1.00000
Au3 Au 0.22319 0.45274 0.36743 1.00000
Au4 Au 0.72319 0.54726 0.13257 1.00000
Au5 Au 0.97497 0.28047 0.25828 1.00000
Au6 Au 0.47497 0.71953 0.24172 1.00000
Au7 Au 0.02503 0.71953 0.74172 1.00000
Au8 Au 0.52503 0.28047 0.75828 1.00000
F1 F 0.64696 0.01058 0.44470 1.00000
F2 F 0.14696 0.98942 0.05530 1.00000
F3 F 0.35304 0.98942 0.55530 1.00000
F4 F 0.85304 0.01058 0.94470 1.00000
F5 F 0.79103 0.73092 0.47249 1.00000
F6 F 0.29103 0.26908 0.02751 1.00000
F7 F 0.20897 0.26908 0.52751 1.00000
F8 F 0.70897 0.73092 0.97249 1.00000
F9 F 0.79702 0.23920 0.54019 1.00000
F10 F 0.29702 0.76080 0.95981 1.00000
F11 F 0.20298 0.76080 0.45981 1.00000
F12 F 0.70298 0.23920 0.04019 1.00000
F13 F 0.76533 0.36207 0.79362 1.00000
F14 F 0.26533 0.63793 0.70638 1.00000
F15 F 0.23467 0.63793 0.20638 1.00000
F16 F 0.73467 0.36207 0.29362 1.00000
F17 F 0.75802 0.85860 0.72282 1.00000
F18 F 0.25802 0.14140 0.77718 1.00000
F19 F 0.24198 0.14140 0.27718 1.00000
F20 F 0.74198 0.85860 0.22282 1.00000
F21 F 0.88685 0.05796 0.32582 1.00000
F22 F 0.38685 0.94204 0.17418 1.00000
F23 F 0.11315 0.94204 0.67418 1.00000
F24 F 0.61315 0.05796 0.82582 1.00000
F25 F 0.94429 0.52886 0.37912 1.00000
F26 F 0.44429 0.47114 0.12088 1.00000
F27 F 0.05571 0.47114 0.62088 1.00000
F28 F 0.55571 0.52886 0.87912 1.00000
F29 F 0.89459 0.41981 0.13698 1.00000
F30 F 0.39459 0.58019 0.36302 1.00000
F31 F 0.10541 0.58019 0.86302 1.00000
F32 F 0.60541 0.41981 0.63698 1.00000
F33 F 0.06297 0.48802 0.19145 1.00000
F34 F 0.56297 0.51198 0.30855 1.00000
F35 F 0.93703 0.51198 0.80855 1.00000
F36 F 0.43703 0.48802 0.69145 1.00000
F37 F 0.00580 0.02194 0.13385 1.00000
F38 F 0.50580 0.97806 0.36615 1.00000
F39 F 0.99420 0.97806 0.86615 1.00000
F40 F 0.49420 0.02194 0.63385 1.00000
F41 F 0.05621 0.14168 0.37664 1.00000
F42 F 0.55621 0.85832 0.12336 1.00000
F43 F 0.94379 0.85832 0.62336 1.00000
F44 F 0.44379 0.14168 0.87664 1.00000
