Cs3HgI5
Alexandria ALEXAlex-ID: agm005249772 · 空间群: Pbca (#61)
基础信息
化学式
Cs3HgI5
Alex-ID
agm005249772
元素数
3
位点数
72
空间群
Pbca (#61)
晶系
orthorhombic
体积
3,801.81
ų
晶胞参数 a
10.4015
Å
晶胞参数 b
18.8794
Å
晶胞参数 c
19.3599
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
Cs3HgI5
Cs
24.00 · 33.3%
Hg
8.00 · 11.1%
I
40.00 · 55.6%
能量与稳定性
凸包上方能量
0.0027
eV/atom
形成能
-1.1494
eV/atom
校正后总能量
-168.2017
eV
原始总能量
-168.2017
eV
电子结构
间接带隙
2.1048
eV
直接带隙
2.1048
eV
费米能级态密度
0.0000
总磁矩
0.0009
μB
其他信息
原型 ID
AB3C5_115_spg61
分解产物
Cs2HgI4 CsI
计算时间
2023-04-30 01:30:47.094347
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: agm005249772).
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 agm005249772
data_agm005249772
_cell_length_a 10.40154
_cell_length_b 18.87942
_cell_length_c 19.35993
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3801.80681
_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
Cs1 Cs 0.90495 0.59632 0.10420 1.00000
Cs2 Cs 0.92484 0.35756 0.31104 1.00000
Cs3 Cs 0.90495 0.09632 0.39580 1.00000
Cs4 Cs 0.40495 0.40368 0.39580 1.00000
Cs5 Cs 0.59505 0.59632 0.60420 1.00000
Cs6 Cs 0.42484 0.64244 0.18896 1.00000
Cs7 Cs 0.42484 0.14244 0.31104 1.00000
Cs8 Cs 0.08192 0.68529 0.42882 1.00000
Cs9 Cs 0.58192 0.81471 0.42882 1.00000
Cs10 Cs 0.09505 0.40368 0.89580 1.00000
Cs11 Cs 0.58192 0.31471 0.07118 1.00000
Cs12 Cs 0.91808 0.81471 0.92882 1.00000
Cs13 Cs 0.07516 0.14244 0.81104 1.00000
Cs14 Cs 0.08192 0.18529 0.07118 1.00000
Cs15 Cs 0.41808 0.68529 0.92882 1.00000
Cs16 Cs 0.07516 0.64244 0.68896 1.00000
Cs17 Cs 0.57516 0.35756 0.81104 1.00000
Cs18 Cs 0.59505 0.09632 0.89580 1.00000
Cs19 Cs 0.09505 0.90368 0.60420 1.00000
Cs20 Cs 0.92484 0.85756 0.18896 1.00000
Cs21 Cs 0.57516 0.85756 0.68896 1.00000
Cs22 Cs 0.41808 0.18529 0.57118 1.00000
Cs23 Cs 0.40495 0.90368 0.10420 1.00000
Cs24 Cs 0.91808 0.31471 0.57118 1.00000
Hg1 Hg 0.80970 0.56742 0.84643 1.00000
Hg2 Hg 0.80970 0.06742 0.65357 1.00000
Hg3 Hg 0.69030 0.06742 0.15357 1.00000
Hg4 Hg 0.69030 0.56742 0.34643 1.00000
Hg5 Hg 0.19030 0.43258 0.15357 1.00000
Hg6 Hg 0.30970 0.43258 0.65357 1.00000
Hg7 Hg 0.19030 0.93258 0.34643 1.00000
Hg8 Hg 0.30970 0.93258 0.84643 1.00000
I1 I 0.33426 0.74919 0.57337 1.00000
I2 I 0.34455 0.99061 0.45053 1.00000
I3 I 0.36436 0.52699 0.76543 1.00000
I4 I 0.45226 0.61235 0.40791 1.00000
I5 I 0.63564 0.97301 0.26543 1.00000
I6 I 0.34455 0.49061 0.04947 1.00000
I7 I 0.86436 0.97301 0.76543 1.00000
I8 I 0.66574 0.75081 0.07337 1.00000
I9 I 0.45226 0.11235 0.09209 1.00000
I10 I 0.16574 0.24919 0.42663 1.00000
I11 I 0.65545 0.50939 0.95053 1.00000
I12 I 0.86436 0.47301 0.73457 1.00000
I13 I 0.65545 0.00939 0.54947 1.00000
I14 I 0.95226 0.88765 0.40791 1.00000
I15 I 0.13564 0.02699 0.23457 1.00000
I16 I 0.36436 0.02699 0.73457 1.00000
I17 I 0.84455 0.00939 0.04947 1.00000
I18 I 0.04774 0.11235 0.59209 1.00000
I19 I 0.79434 0.69544 0.28932 1.00000
I20 I 0.13564 0.52699 0.26543 1.00000
I21 I 0.83426 0.75081 0.57337 1.00000
I22 I 0.95226 0.38765 0.09209 1.00000
I23 I 0.66574 0.25081 0.42663 1.00000
I24 I 0.79434 0.19544 0.21068 1.00000
I25 I 0.20566 0.80456 0.78932 1.00000
I26 I 0.15545 0.99061 0.95053 1.00000
I27 I 0.04774 0.61235 0.90791 1.00000
I28 I 0.15545 0.49061 0.54947 1.00000
I29 I 0.29434 0.80456 0.28932 1.00000
I30 I 0.29434 0.30456 0.21068 1.00000
I31 I 0.84455 0.50939 0.45053 1.00000
I32 I 0.33426 0.24919 0.92663 1.00000
I33 I 0.63564 0.47301 0.23457 1.00000
I34 I 0.83426 0.25081 0.92663 1.00000
I35 I 0.54774 0.88765 0.90791 1.00000
I36 I 0.16574 0.74919 0.07337 1.00000
I37 I 0.54774 0.38765 0.59209 1.00000
I38 I 0.70566 0.69544 0.78932 1.00000
I39 I 0.20566 0.30456 0.71068 1.00000
I40 I 0.70566 0.19544 0.71068 1.00000
