导航

HEAS Data Platform · 材料科学计算数据库

LiTm5Hg6

Alexandria ALEX

Alex-ID: agm006108680 · 空间群: Cmmm (#65)

基础信息

化学式
LiTm5Hg6
Alex-ID
agm006108680
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
287.39
ų
晶胞参数 a
5.1374
Å
晶胞参数 b
7.2520
Å
晶胞参数 c
8.1369
Å
α 角
90.00
°
β 角
71.44
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
LiTm5Hg6
Tm
5.00 · 41.7%
Hg
6.00 · 50.0%
Li
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.4309
eV/atom
校正后总能量
-31.6081
eV
原始总能量
-31.6081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
7.5227
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_95_spg12

分解产物

LiTm3Hg4 TmHg

计算时间

2023-09-17 11:10:23.122024

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: agm006108680).

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 agm006108680
data_agm006108680
_cell_length_a     5.13739
_cell_length_b     7.25204
_cell_length_c     8.13685
_cell_angle_alpha  90.00274
_cell_angle_beta   71.44246
_cell_angle_gamma  90.00796
_cell_volume       287.38860
_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
  Tm1 Tm 0.66785 0.50000 0.66463 1.00000
  Tm2 Tm 0.33666 1.00000 0.32647 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66334 0.00000 0.67353 1.00000
  Tm5 Tm 0.33215 0.50000 0.33537 1.00000
  Hg1 Hg 0.83692 0.75711 0.32606 1.00000
  Hg2 Hg 0.83690 0.24289 0.32606 1.00000
  Hg3 Hg 0.50003 0.24664 0.00000 1.00000
  Hg4 Hg 0.49997 0.75336 1.00000 1.00000
  Hg5 Hg 0.16310 0.75711 0.67394 1.00000
  Hg6 Hg 0.16308 0.24289 0.67394 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
获取直接链接