Hg3AsO4
Alexandria ALEXAlex-ID: agm005262181 · 空间群: P2_1/c (#14)
基础信息
化学式
Hg3AsO4
Alex-ID
agm005262181
元素数
3
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,281.50
ų
晶胞参数 a
8.8266
Å
晶胞参数 b
10.5547
Å
晶胞参数 c
14.0396
Å
α 角
78.46
°
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
Hg3AsO4
Hg
24.00 · 37.5%
As
8.00 · 12.5%
O
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.0389
eV/atom
校正后总能量
-271.0117
eV
原始总能量
-248.5385
eV
电子结构
间接带隙
1.8404
eV
直接带隙
1.9479
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C4_2186_spg14
分解产物
Hg3AsO4
计算时间
2024-10-07 19:35:28
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: agm005262181).
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 agm005262181
data_agm005262181
_cell_length_a 8.82659
_cell_length_b 10.55472
_cell_length_c 14.03959
_cell_angle_alpha 78.45576
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1281.50021
_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 0.55827 0.51948 0.36792 1.00000
Hg2 Hg 0.05827 0.48052 0.13208 1.00000
Hg3 Hg 0.94173 0.51948 0.86792 1.00000
Hg4 Hg 0.58437 0.72928 0.83521 1.00000
Hg5 Hg 0.24888 0.95043 0.96224 1.00000
Hg6 Hg 0.74888 0.04957 0.53776 1.00000
Hg7 Hg 0.08437 0.27072 0.66479 1.00000
Hg8 Hg 0.92988 0.90885 0.66231 1.00000
Hg9 Hg 0.25112 0.95043 0.46224 1.00000
Hg10 Hg 0.62268 0.19555 0.29745 1.00000
Hg11 Hg 0.91563 0.72928 0.33521 1.00000
Hg12 Hg 0.42988 0.09115 0.83769 1.00000
Hg13 Hg 0.12268 0.80445 0.20255 1.00000
Hg14 Hg 0.27083 0.48122 0.39850 1.00000
Hg15 Hg 0.44173 0.48052 0.63208 1.00000
Hg16 Hg 0.75112 0.04957 0.03776 1.00000
Hg17 Hg 0.77083 0.51878 0.10150 1.00000
Hg18 Hg 0.72917 0.51878 0.60150 1.00000
Hg19 Hg 0.37732 0.80445 0.70255 1.00000
Hg20 Hg 0.07012 0.09115 0.33769 1.00000
Hg21 Hg 0.57012 0.90885 0.16231 1.00000
Hg22 Hg 0.87732 0.19555 0.79745 1.00000
Hg23 Hg 0.22917 0.48122 0.89850 1.00000
Hg24 Hg 0.41563 0.27072 0.16479 1.00000
As1 As 0.09914 0.63369 0.59229 1.00000
As2 As 0.91658 0.84320 0.90173 1.00000
As3 As 0.40086 0.63369 0.09229 1.00000
As4 As 0.08342 0.15680 0.09827 1.00000
As5 As 0.59914 0.36631 0.90771 1.00000
As6 As 0.41658 0.15680 0.59827 1.00000
As7 As 0.58342 0.84320 0.40173 1.00000
As8 As 0.90086 0.36631 0.40771 1.00000
O1 O 0.29944 0.50735 0.16337 1.00000
O2 O 0.10161 0.62777 0.47131 1.00000
O3 O 0.57885 0.62958 0.14401 1.00000
O4 O 0.96873 0.16310 0.99817 1.00000
O5 O 0.39839 0.62777 0.97131 1.00000
O6 O 0.03140 0.82882 0.80406 1.00000
O7 O 0.07885 0.37042 0.35599 1.00000
O8 O 0.80291 0.97878 0.87693 1.00000
O9 O 0.79944 0.49265 0.33663 1.00000
O10 O 0.17147 0.78258 0.60851 1.00000
O11 O 0.60161 0.37223 0.02869 1.00000
O12 O 0.70634 0.70963 0.42562 1.00000
O13 O 0.70056 0.49265 0.83663 1.00000
O14 O 0.53127 0.16310 0.49817 1.00000
O15 O 0.89839 0.37223 0.52869 1.00000
O16 O 0.30291 0.02122 0.62307 1.00000
O17 O 0.42115 0.37042 0.85599 1.00000
O18 O 0.67147 0.21742 0.89149 1.00000
O19 O 0.20634 0.29037 0.07438 1.00000
O20 O 0.46860 0.82882 0.30406 1.00000
O21 O 0.79366 0.70963 0.92562 1.00000
O22 O 0.69709 0.97878 0.37693 1.00000
O23 O 0.20056 0.50735 0.66337 1.00000
O24 O 0.03127 0.83690 0.00183 1.00000
O25 O 0.29366 0.29037 0.57438 1.00000
O26 O 0.92115 0.62958 0.64401 1.00000
O27 O 0.82853 0.21742 0.39149 1.00000
O28 O 0.53140 0.17118 0.69594 1.00000
O29 O 0.46873 0.83690 0.50183 1.00000
O30 O 0.32853 0.78258 0.10851 1.00000
O31 O 0.19709 0.02122 0.12307 1.00000
O32 O 0.96860 0.17118 0.19594 1.00000
