Hg3S2IBr
Alexandria ALEXAlex-ID: agm010273615 · 空间群: Pnma (#62)
基础信息
化学式
Hg3S2IBr
Alex-ID
agm010273615
元素数
4
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,859.31
ų
晶胞参数 a
9.3863
Å
晶胞参数 b
14.1044
Å
晶胞参数 c
14.0444
Å
α 角
90.00
°
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
Hg3S2IBr
Hg
24.00 · 42.9%
S
16.00 · 28.6%
I
8.00 · 14.3%
Br
8.00 · 14.3%
能量与稳定性
凸包上方能量
0.0047
eV/atom
形成能
-0.4195
eV/atom
校正后总能量
-123.9778
eV
原始总能量
-113.3624
eV
电子结构
间接带隙
1.5371
eV
直接带隙
1.5371
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D3_268_spg62
分解产物
Hg3(SI)2 Hg3(SBr)2
计算时间
2025-02-04 10:49:43
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: agm010273615).
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 agm010273615
data_agm010273615
_cell_length_a 9.38626
_cell_length_b 14.10437
_cell_length_c 14.04444
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1859.30669
_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
Hg1 Hg 0.25343 0.88120 0.36722 1.00000
Hg2 Hg 0.75339 0.11878 0.13267 1.00000
Hg3 Hg 0.24661 0.61878 0.86733 1.00000
Hg4 Hg 0.74657 0.38120 0.63278 1.00000
Hg5 Hg 0.24661 0.11878 0.13267 1.00000
Hg6 Hg 0.74657 0.88120 0.36722 1.00000
Hg7 Hg 0.25343 0.38120 0.63278 1.00000
Hg8 Hg 0.75339 0.61878 0.86733 1.00000
Hg9 Hg 0.00000 0.70596 0.26072 1.00000
Hg10 Hg 0.50000 0.29406 0.23921 1.00000
Hg11 Hg 0.50000 0.79406 0.76079 1.00000
Hg12 Hg 0.00000 0.20596 0.73928 1.00000
Hg13 Hg 0.24376 0.13939 0.39163 1.00000
Hg14 Hg 0.74380 0.86064 0.10833 1.00000
Hg15 Hg 0.25620 0.36064 0.89167 1.00000
Hg16 Hg 0.75624 0.63939 0.60837 1.00000
Hg17 Hg 0.25620 0.86064 0.10833 1.00000
Hg18 Hg 0.75624 0.13939 0.39163 1.00000
Hg19 Hg 0.24376 0.63939 0.60837 1.00000
Hg20 Hg 0.74380 0.36064 0.89167 1.00000
Hg21 Hg 0.00000 0.00673 0.95636 1.00000
Hg22 Hg 0.50000 0.99322 0.54358 1.00000
Hg23 Hg 0.50000 0.49322 0.45642 1.00000
Hg24 Hg 0.00000 0.50673 0.04364 1.00000
S1 S 0.75610 0.74310 0.74820 1.00000
S2 S 0.25610 0.25686 0.75190 1.00000
S3 S 0.24390 0.24310 0.25180 1.00000
S4 S 0.25610 0.75686 0.24810 1.00000
S5 S 0.75610 0.24310 0.25180 1.00000
S6 S 0.24390 0.74310 0.74820 1.00000
S7 S 0.74390 0.25686 0.75190 1.00000
S8 S 0.74538 0.50190 0.99400 1.00000
S9 S 0.24539 0.49807 0.50611 1.00000
S10 S 0.75461 0.99807 0.49389 1.00000
S11 S 0.25462 0.00190 0.00600 1.00000
S12 S 0.75461 0.49807 0.50611 1.00000
S13 S 0.25462 0.50190 0.99400 1.00000
S14 S 0.74538 0.00190 0.00600 1.00000
S15 S 0.24539 0.99807 0.49389 1.00000
S16 S 0.74390 0.75686 0.24810 1.00000
I1 I 0.00000 0.24141 0.51130 1.00000
I2 I 0.50000 0.74977 0.49971 1.00000
I3 I 0.50000 0.75860 0.98866 1.00000
I4 I 0.50000 0.24977 0.50029 1.00000
I5 I 0.50000 0.25860 0.01134 1.00000
I6 I 0.00000 0.75025 0.99961 1.00000
I7 I 0.00000 0.25025 0.00039 1.00000
I8 I 0.00000 0.74141 0.48870 1.00000
Br1 Br 0.50000 0.99454 0.24488 1.00000
Br2 Br 0.00000 0.00528 0.25502 1.00000
Br3 Br 0.50000 0.49454 0.75512 1.00000
Br4 Br 0.00000 0.50528 0.74498 1.00000
Br5 Br 0.00000 0.01246 0.76083 1.00000
Br6 Br 0.00000 0.51246 0.23917 1.00000
Br7 Br 0.50000 0.48754 0.26087 1.00000
Br8 Br 0.50000 0.98754 0.73913 1.00000
