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Ba2UHgS5

Alexandria ALEX

Alex-ID: agm005159928 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2UHgS5
Alex-ID
agm005159928
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
496.12
ų
晶胞参数 a
4.1817
Å
晶胞参数 b
9.3829
Å
晶胞参数 c
12.9704
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.88
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2UHgS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Hg
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-1.8178
eV/atom
校正后总能量
-104.9845
eV
原始总能量
-98.3499
eV

电子结构

间接带隙
0.0030
eV
直接带隙
0.0084
eV
费米能级态密度
8.8696
总磁矩
4.0021
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Ba8U3(HgS6)3 Ba5(US4)3 Hg HgS

计算时间

2023-01-19 13:53:43.010723

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: agm005159928).

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 agm005159928
data_agm005159928
_cell_length_a     4.18169
_cell_length_b     9.38295
_cell_length_c     12.97045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.87557
_cell_volume       496.11984
_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
  Ba1 Ba 0.87157 0.74315 0.81221 1.00000
  Ba2 Ba 0.11265 0.22531 0.68805 1.00000
  Ba3 Ba 0.12843 0.25685 0.31221 1.00000
  Ba4 Ba 0.88735 0.77469 0.18805 1.00000
  U1 U 0.79311 0.58622 0.51343 1.00000
  U2 U 0.20689 0.41378 0.01343 1.00000
  Hg1 Hg 0.54137 0.08274 0.94983 1.00000
  Hg2 Hg 0.45863 0.91726 0.44983 1.00000
  S1 S 0.35113 0.70225 0.00424 1.00000
  S2 S 0.69608 0.39217 0.87463 1.00000
  S3 S 0.49658 0.99317 0.77144 1.00000
  S4 S 0.28778 0.57555 0.64949 1.00000
  S5 S 0.93991 0.87982 0.56065 1.00000
  S6 S 0.64887 0.29775 0.50423 1.00000
  S7 S 0.30392 0.60783 0.37463 1.00000
  S8 S 0.50342 0.00683 0.27144 1.00000
  S9 S 0.71222 0.42445 0.14949 1.00000
  S10 S 0.06009 0.12018 0.06065 1.00000
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