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Fe2Hg2H2Se2O11

Alexandria ALEX

Alex-ID: agm006285124 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
Fe2Hg2H2Se2O11
Alex-ID
agm006285124
元素数
5
位点数
76
空间群
Pbcm (#57)
晶系
orthorhombic
体积
1,032.89
ų
晶胞参数 a
6.3346
Å
晶胞参数 b
11.7338
Å
晶胞参数 c
13.8962
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
Fe2Hg2H2Se2O11
Fe
8.00 · 10.5%
Hg
8.00 · 10.5%
H
8.00 · 10.5%
Se
8.00 · 10.5%
O
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0311
eV/atom
形成能
-1.2561
eV/atom
校正后总能量
-438.0527
eV
原始总能量
-385.2879
eV

电子结构

间接带隙
0.9321
eV
直接带隙
0.9534
eV
费米能级态密度
-0.3273
总磁矩
32.0015
μB

其他信息

原型 ID

A2B2C2D2E11_1_spg57

分解产物

Hg2SeO5 Fe2H2Se3O10 FeHO2

计算时间

2025-04-02 13:49:43

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: agm006285124).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006285124
data_agm006285124
_cell_length_a     6.33458
_cell_length_b     11.73383
_cell_length_c     13.89619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1032.88854
_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
  Fe1 Fe 0.52461 0.16779 0.62779 1.00000
  Fe2 Fe 0.52461 0.16779 0.87221 1.00000
  Fe3 Fe 0.52461 0.33221 0.12779 1.00000
  Fe4 Fe 0.52461 0.33221 0.37221 1.00000
  Fe5 Fe 0.47539 0.66779 0.62779 1.00000
  Fe6 Fe 0.47539 0.66779 0.87221 1.00000
  Fe7 Fe 0.47539 0.83221 0.37221 1.00000
  Fe8 Fe 0.47539 0.83221 0.12779 1.00000
  Hg1 Hg 0.71267 0.41745 0.75000 1.00000
  Hg2 Hg 0.71267 0.08255 0.25000 1.00000
  Hg3 Hg 0.97296 0.66834 0.75000 1.00000
  Hg4 Hg 0.97296 0.83166 0.25000 1.00000
  Hg5 Hg 0.02704 0.16834 0.75000 1.00000
  Hg6 Hg 0.02704 0.33166 0.25000 1.00000
  Hg7 Hg 0.28733 0.58255 0.25000 1.00000
  Hg8 Hg 0.28733 0.91745 0.75000 1.00000
  H1 H 0.80222 0.30550 0.53033 1.00000
  H2 H 0.80222 0.30550 0.96967 1.00000
  H3 H 0.80222 0.19450 0.03033 1.00000
  H4 H 0.80222 0.19450 0.46967 1.00000
  H5 H 0.19778 0.69450 0.03033 1.00000
  H6 H 0.19778 0.80550 0.53033 1.00000
  H7 H 0.19778 0.80550 0.96967 1.00000
  H8 H 0.19778 0.69450 0.46967 1.00000
  Se1 Se 0.77181 0.90909 0.57693 1.00000
  Se2 Se 0.77181 0.59091 0.42307 1.00000
  Se3 Se 0.77181 0.59091 0.07693 1.00000
  Se4 Se 0.77181 0.90909 0.92307 1.00000
  Se5 Se 0.22819 0.40909 0.92307 1.00000
  Se6 Se 0.22819 0.40909 0.57693 1.00000
  Se7 Se 0.22819 0.09091 0.07693 1.00000
  Se8 Se 0.22819 0.09091 0.42307 1.00000
  O1 O 0.59973 0.82998 0.64078 1.00000
  O2 O 0.59973 0.82998 0.85922 1.00000
  O3 O 0.59973 0.67002 0.14078 1.00000
  O4 O 0.59973 0.67002 0.35922 1.00000
  O5 O 0.67008 0.59704 0.75000 1.00000
  O6 O 0.67008 0.90296 0.25000 1.00000
  O7 O 0.70182 0.25000 0.50000 1.00000
  O8 O 0.70182 0.25000 0.00000 1.00000
  O9 O 0.71955 0.59731 0.54094 1.00000
  O10 O 0.71955 0.59731 0.95906 1.00000
  O11 O 0.71955 0.90269 0.04094 1.00000
  O12 O 0.71955 0.90269 0.45906 1.00000
  O13 O 0.72314 0.23476 0.75000 1.00000
  O14 O 0.72314 0.26524 0.25000 1.00000
  O15 O 0.75112 0.04261 0.61935 1.00000
  O16 O 0.75112 0.04261 0.88065 1.00000
  O17 O 0.75112 0.45739 0.11935 1.00000
  O18 O 0.75112 0.45739 0.38065 1.00000
  O19 O 0.98496 0.13565 0.10178 1.00000
  O20 O 0.98496 0.36435 0.60178 1.00000
  O21 O 0.98496 0.13565 0.39822 1.00000
  O22 O 0.98496 0.36435 0.89822 1.00000
  O23 O 0.01504 0.63565 0.10178 1.00000
  O24 O 0.01504 0.86435 0.60178 1.00000
  O25 O 0.01504 0.86435 0.89822 1.00000
  O26 O 0.01504 0.63565 0.39822 1.00000
  O27 O 0.24888 0.54261 0.61935 1.00000
  O28 O 0.24888 0.54261 0.88065 1.00000
  O29 O 0.24888 0.95739 0.11935 1.00000
  O30 O 0.24888 0.95739 0.38065 1.00000
  O31 O 0.27686 0.73476 0.75000 1.00000
  O32 O 0.27686 0.76524 0.25000 1.00000
  O33 O 0.28045 0.09731 0.95906 1.00000
  O34 O 0.28045 0.40269 0.04094 1.00000
  O35 O 0.28045 0.09731 0.54094 1.00000
  O36 O 0.28045 0.40269 0.45906 1.00000
  O37 O 0.29818 0.75000 0.00000 1.00000
  O38 O 0.29818 0.75000 0.50000 1.00000
  O39 O 0.32992 0.09704 0.75000 1.00000
  O40 O 0.32992 0.40296 0.25000 1.00000
  O41 O 0.40027 0.32998 0.64078 1.00000
  O42 O 0.40027 0.32998 0.85922 1.00000
  O43 O 0.40027 0.17002 0.14078 1.00000
  O44 O 0.40027 0.17002 0.35922 1.00000
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