导航

HEAS Data Platform · 材料科学计算数据库

Er2U(HgS2)3

Alexandria ALEX

Alex-ID: agm045181599 · 空间群: C2/m (#12)

基础信息

化学式
Er2U(HgS2)3
Alex-ID
agm045181599
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
375.19
ų
晶胞参数 a
6.7666
Å
晶胞参数 b
6.7668
Å
晶胞参数 c
9.7719
Å
α 角
82.76
°
β 角
75.56
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Er2U(HgS2)3
Er
2.00 · 16.7%
U
1.00 · 8.3%
Hg
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-1.5209
eV/atom
校正后总能量
-64.5119
eV
原始总能量
-60.5312
eV

电子结构

间接带隙
0.1394
eV
直接带隙
0.1698
eV
费米能级态密度
2.6218
总磁矩
0.0940
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

US2 Er2S3 Hg HgS

计算时间

2025-03-07 20:25:01

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: agm045181599).

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 agm045181599
data_agm045181599
_cell_length_a     6.76656
_cell_length_b     6.76678
_cell_length_c     9.77186
_cell_angle_alpha  82.76074
_cell_angle_beta   75.55656
_cell_angle_gamma  59.98645
_cell_volume       375.18937
_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
  Er1 Er 0.66673 0.66667 0.99995 1.00000
  Er2 Er 0.33327 0.33333 0.00005 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83706 0.32412 0.49930 1.00000
  Hg2 Hg 0.16294 0.67588 0.50070 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  S1 S 0.63003 0.31579 0.15009 1.00000
  S2 S 0.73779 0.00044 0.84983 1.00000
  S3 S 0.36997 0.68421 0.84991 1.00000
  S4 S 0.94608 0.68353 0.15016 1.00000
  S5 S 0.26221 0.99956 0.15017 1.00000
  S6 S 0.05392 0.31647 0.84984 1.00000
获取直接链接