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BaTm3Hg4

Alexandria ALEX

Alex-ID: agm057582102 · 空间群: P4/mmm (#123)

基础信息

化学式
BaTm3Hg4
Alex-ID
agm057582102
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
217.72
ų
晶胞参数 a
3.7401
Å
晶胞参数 b
3.7401
Å
晶胞参数 c
15.5645
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
BaTm3Hg4
Ba
1.00 · 12.5%
Tm
3.00 · 37.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
-0.4395
eV/atom
校正后总能量
-20.2970
eV
原始总能量
-20.2970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1601
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

TmHg BaHg

计算时间

2025-06-30 19:10:54

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: agm057582102).

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 agm057582102
data_agm057582102
_cell_length_a     3.74013
_cell_length_b     3.74013
_cell_length_c     15.56448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.72443
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.26702 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.73298 1.00000
  Hg1 Hg 0.50000 0.50000 0.84078 1.00000
  Hg2 Hg 0.50000 0.50000 0.15922 1.00000
  Hg3 Hg 0.50000 0.50000 0.38333 1.00000
  Hg4 Hg 0.50000 0.50000 0.61667 1.00000
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