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Tm8In2H3

Alexandria ALEX

Alex-ID: agm006405688 · 空间群: P4/mmm (#123)

基础信息

化学式
Tm8In2H3
Alex-ID
agm006405688
元素数
3
位点数
13
空间群
P4/mmm (#123)
晶系
tetragonal
体积
286.94
ų
晶胞参数 a
4.6986
Å
晶胞参数 b
4.6986
Å
晶胞参数 c
12.9972
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
Tm8In2H3
Tm
8.00 · 61.5%
In
2.00 · 15.4%
H
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1739
eV/atom
形成能
-0.2542
eV/atom
校正后总能量
-54.3346
eV
原始总能量
-54.3346
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
12.3774
总磁矩
3.0141
μB

其他信息

原型 ID

A2B3C8_55_spg123

分解产物

Tm2In Tm TmH2

计算时间

2024-02-27 10:59:09

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: agm006405688).

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 agm006405688
data_agm006405688
_cell_length_a     4.69861
_cell_length_b     4.69861
_cell_length_c     12.99717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.93779
_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 0.00000 0.50000 0.37100 1.00000
  Tm2 Tm 0.50000 0.00000 0.37100 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.18561 1.00000
  Tm5 Tm 0.00000 0.50000 0.62900 1.00000
  Tm6 Tm 0.50000 0.00000 0.62900 1.00000
  Tm7 Tm 0.00000 0.00000 0.81439 1.00000
  Tm8 Tm 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.18886 1.00000
  In2 In 0.50000 0.50000 0.81114 1.00000
  H1 H 0.00000 0.00000 0.35024 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.64976 1.00000
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