Sr2B2SbH3F18
Alexandria ALEXAlex-ID: agm006290107 · 空间群: P6_3/mmc (#194)
基础信息
化学式
Sr2B2SbH3F18
Alex-ID
agm006290107
元素数
5
位点数
52
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
691.00
ų
晶胞参数 a
6.8939
Å
晶胞参数 b
6.8939
Å
晶胞参数 c
16.7884
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
Sr2B2SbH3F18
Sr
4.00 · 7.7%
B
4.00 · 7.7%
Sb
2.00 · 3.8%
H
6.00 · 11.5%
F
36.00 · 69.2%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-3.0861
eV/atom
校正后总能量
-272.7661
eV
原始总能量
-272.7661
eV
电子结构
间接带隙
4.4723
eV
直接带隙
4.4723
eV
费米能级态密度
0.0000
总磁矩
0.7655
μB
其他信息
原型 ID
AB2C2D3E18_0_spg194
分解产物
Sr2B2SbH3F18
计算时间
2025-01-22 14:17:31
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: agm006290107).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006290107
data_agm006290107
_cell_length_a 6.89395
_cell_length_b 6.89395
_cell_length_c 16.78839
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 690.99649
_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 0.12698 1.00000
Sr2 Sr 0.33333 0.66667 0.87302 1.00000
Sr3 Sr 0.33333 0.66667 0.62698 1.00000
Sr4 Sr 0.66667 0.33333 0.37302 1.00000
B1 B 0.66667 0.33333 0.89100 1.00000
B2 B 0.33333 0.66667 0.10900 1.00000
B3 B 0.33333 0.66667 0.39100 1.00000
B4 B 0.66667 0.33333 0.60900 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.00000 0.00000 0.50000 1.00000
H1 H 0.88714 0.11286 0.25000 1.00000
H2 H 0.22572 0.11286 0.25000 1.00000
H3 H 0.88714 0.77428 0.25000 1.00000
H4 H 0.11286 0.88714 0.75000 1.00000
H5 H 0.77428 0.88714 0.75000 1.00000
H6 H 0.11286 0.22572 0.75000 1.00000
F1 F 0.80150 0.19850 0.25000 1.00000
F2 F 0.39700 0.19850 0.25000 1.00000
F3 F 0.80150 0.60300 0.25000 1.00000
F4 F 0.19850 0.80150 0.75000 1.00000
F5 F 0.60300 0.80150 0.75000 1.00000
F6 F 0.19850 0.39700 0.75000 1.00000
F7 F 0.10976 0.55488 0.13720 1.00000
F8 F 0.44512 0.89024 0.13720 1.00000
F9 F 0.44512 0.55488 0.13720 1.00000
F10 F 0.89024 0.44512 0.86280 1.00000
F11 F 0.55488 0.10976 0.86280 1.00000
F12 F 0.55488 0.44512 0.86280 1.00000
F13 F 0.89024 0.44512 0.63720 1.00000
F14 F 0.55488 0.10976 0.63720 1.00000
F15 F 0.55488 0.44512 0.63720 1.00000
F16 F 0.10976 0.55488 0.36280 1.00000
F17 F 0.44512 0.89024 0.36280 1.00000
F18 F 0.44512 0.55488 0.36280 1.00000
F19 F 0.12997 0.25995 0.93345 1.00000
F20 F 0.12997 0.87003 0.93345 1.00000
F21 F 0.74005 0.87003 0.93345 1.00000
F22 F 0.87003 0.74005 0.06655 1.00000
F23 F 0.87003 0.12997 0.06655 1.00000
F24 F 0.25995 0.12997 0.06655 1.00000
F25 F 0.87003 0.74005 0.43345 1.00000
F26 F 0.87003 0.12997 0.43345 1.00000
F27 F 0.25995 0.12997 0.43345 1.00000
F28 F 0.12997 0.25995 0.56655 1.00000
F29 F 0.12997 0.87003 0.56655 1.00000
F30 F 0.74005 0.87003 0.56655 1.00000
F31 F 0.00000 0.00000 0.75000 1.00000
F32 F 0.00000 0.00000 0.25000 1.00000
F33 F 0.66667 0.33333 0.97584 1.00000
F34 F 0.33333 0.66667 0.02416 1.00000
F35 F 0.33333 0.66667 0.47584 1.00000
F36 F 0.66667 0.33333 0.52416 1.00000
