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La2TbHIr6

Alexandria ALEX

Alex-ID: agm008043016 · 空间群: R3m (#160)

基础信息

化学式
La2TbHIr6
Alex-ID
agm008043016
元素数
4
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
189.11
ų
晶胞参数 a
7.4490
Å
晶胞参数 b
7.4490
Å
晶胞参数 c
7.4490
Å
α 角
45.15
°
β 角
45.15
°
γ 角
45.15
°

组成

元素组成(原子分数)
组成信息
化学式
La2TbHIr6
La
2.00 · 20.0%
Tb
1.00 · 10.0%
H
1.00 · 10.0%
Ir
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4647
eV/atom
形成能
-0.2541
eV/atom
校正后总能量
-73.4344
eV
原始总能量
-73.4344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
10.0502
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

LaH6Ir LaIr3 LaIr2 TbIr2

计算时间

2024-05-29 09:23:32.639346

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: agm008043016).

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 agm008043016
data_agm008043016
_cell_length_a     7.44899
_cell_length_b     7.44899
_cell_length_c     7.44899
_cell_angle_alpha  45.14566
_cell_angle_beta   45.14566
_cell_angle_gamma  45.14566
_cell_volume       189.11472
_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
  La1 La 0.27458 0.27458 0.27458 1.00000
  La2 La 0.73951 0.73951 0.73951 1.00000
  Tb1 Tb 0.00813 0.00813 0.00813 1.00000
  H1 H 0.41950 0.41950 0.41950 1.00000
  Ir1 Ir 0.73183 0.22230 0.73183 1.00000
  Ir2 Ir 0.73183 0.73183 0.22230 1.00000
  Ir3 Ir 0.22230 0.73183 0.73183 1.00000
  Ir4 Ir 0.80453 0.28384 0.28384 1.00000
  Ir5 Ir 0.28384 0.28384 0.80453 1.00000
  Ir6 Ir 0.28384 0.80453 0.28384 1.00000
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