MgSiH12(OF)6
Alexandria ALEXAlex-ID: agm006332004 · 空间群: P-3 (#147)
基础信息
化学式
MgSiH12(OF)6
Alex-ID
agm006332004
元素数
5
位点数
78
空间群
P-3 (#147)
晶系
trigonal
体积
784.64
ų
晶胞参数 a
9.6382
Å
晶胞参数 b
9.6382
Å
晶胞参数 c
9.7532
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
MgSiH12(OF)6
Mg
3.00 · 3.8%
Si
3.00 · 3.8%
H
36.00 · 46.2%
O
18.00 · 23.1%
F
18.00 · 23.1%
能量与稳定性
凸包上方能量
0.0056
eV/atom
形成能
-2.0776
eV/atom
校正后总能量
-414.5568
eV
原始总能量
-401.9156
eV
电子结构
间接带隙
5.5996
eV
直接带隙
5.6091
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC6D6E12_10_spg147
分解产物
MgSiF6 H2O
计算时间
2024-08-26 04:16:46.521661
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: agm006332004).
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 agm006332004
data_agm006332004
_cell_length_a 9.63820
_cell_length_b 9.63820
_cell_length_c 9.75322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 784.63969
_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 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.66667 0.33333 0.32502 1.00000
Mg3 Mg 0.33333 0.66667 0.67498 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
Si2 Si 0.66667 0.33333 0.82441 1.00000
Si3 Si 0.33333 0.66667 0.17559 1.00000
H1 H 0.84391 0.02813 0.77821 1.00000
H2 H 0.18423 0.15609 0.77821 1.00000
H3 H 0.97187 0.81577 0.77821 1.00000
H4 H 0.15609 0.97187 0.22179 1.00000
H5 H 0.81577 0.84391 0.22179 1.00000
H6 H 0.02813 0.18423 0.22179 1.00000
H7 H 0.84511 0.14980 0.88847 1.00000
H8 H 0.30469 0.15489 0.88847 1.00000
H9 H 0.85020 0.69531 0.88847 1.00000
H10 H 0.15489 0.85020 0.11153 1.00000
H11 H 0.69531 0.84511 0.11153 1.00000
H12 H 0.14980 0.30469 0.11153 1.00000
H13 H 0.68932 0.17344 0.54677 1.00000
H14 H 0.48413 0.31068 0.54677 1.00000
H15 H 0.82656 0.51587 0.54677 1.00000
H16 H 0.31068 0.82656 0.45323 1.00000
H17 H 0.51587 0.68932 0.45323 1.00000
H18 H 0.17344 0.48413 0.45323 1.00000
H19 H 0.80157 0.16347 0.43335 1.00000
H20 H 0.36190 0.19843 0.43335 1.00000
H21 H 0.83653 0.63810 0.43335 1.00000
H22 H 0.19843 0.83653 0.56665 1.00000
H23 H 0.63810 0.80157 0.56665 1.00000
H24 H 0.16347 0.36190 0.56665 1.00000
H25 H 0.47734 0.02628 0.22228 1.00000
H26 H 0.54894 0.52266 0.22228 1.00000
H27 H 0.97372 0.45106 0.22228 1.00000
H28 H 0.52266 0.97372 0.77772 1.00000
H29 H 0.45106 0.47734 0.77772 1.00000
H30 H 0.02628 0.54894 0.77772 1.00000
H31 H 0.50489 0.14972 0.10255 1.00000
H32 H 0.64482 0.49511 0.10255 1.00000
H33 H 0.85028 0.35518 0.10255 1.00000
H34 H 0.49511 0.85028 0.89745 1.00000
H35 H 0.35518 0.50489 0.89745 1.00000
H36 H 0.14972 0.64482 0.89745 1.00000
O1 O 0.86098 0.05771 0.87551 1.00000
O2 O 0.19673 0.13902 0.87551 1.00000
O3 O 0.94229 0.80327 0.87551 1.00000
O4 O 0.13902 0.94229 0.12449 1.00000
O5 O 0.80327 0.86098 0.12449 1.00000
O6 O 0.05771 0.19673 0.12449 1.00000
O7 O 0.71307 0.18455 0.44826 1.00000
O8 O 0.47148 0.28693 0.44826 1.00000
O9 O 0.81545 0.52852 0.44826 1.00000
O10 O 0.28693 0.81545 0.55174 1.00000
O11 O 0.52852 0.71307 0.55174 1.00000
O12 O 0.18455 0.47148 0.55174 1.00000
O13 O 0.52495 0.14030 0.19969 1.00000
O14 O 0.61535 0.47505 0.19969 1.00000
O15 O 0.85970 0.38465 0.19969 1.00000
O16 O 0.47505 0.85970 0.80031 1.00000
O17 O 0.38465 0.52495 0.80031 1.00000
O18 O 0.14030 0.61535 0.80031 1.00000
F1 F 0.12426 0.16097 0.60179 1.00000
F2 F 0.03671 0.87574 0.60179 1.00000
F3 F 0.83903 0.96329 0.60179 1.00000
F4 F 0.87574 0.83903 0.39821 1.00000
F5 F 0.96329 0.12426 0.39821 1.00000
F6 F 0.16097 0.03671 0.39821 1.00000
F7 F 0.63722 0.17505 0.72249 1.00000
F8 F 0.53784 0.36278 0.72249 1.00000
F9 F 0.82495 0.46216 0.72249 1.00000
F10 F 0.36278 0.82495 0.27751 1.00000
F11 F 0.46216 0.63722 0.27751 1.00000
F12 F 0.17505 0.53784 0.27751 1.00000
F13 F 0.50781 0.20407 0.92547 1.00000
F14 F 0.69626 0.49219 0.92547 1.00000
F15 F 0.79593 0.30374 0.92547 1.00000
F16 F 0.49219 0.79593 0.07453 1.00000
F17 F 0.30374 0.50781 0.07453 1.00000
F18 F 0.20407 0.69626 0.07453 1.00000
