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TmH8Ir2Pd

Alexandria ALEX

Alex-ID: agm004875950 · 空间群: C2/m (#12)

基础信息

化学式
TmH8Ir2Pd
Alex-ID
agm004875950
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
103.70
ų
晶胞参数 a
3.9788
Å
晶胞参数 b
4.9926
Å
晶胞参数 c
6.4615
Å
α 角
63.10
°
β 角
72.07
°
γ 角
66.52
°

组成

元素组成(原子分数)
组成信息
化学式
TmH8Ir2Pd
Tm
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2079
eV/atom
形成能
-0.2200
eV/atom
校正后总能量
-55.9438
eV
原始总能量
-55.9438
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
2.0112
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_736_spg12

分解产物

H4Pd TmH6Ir HPd Ir

计算时间

2023-03-28 18:14:31.319906

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: agm004875950).

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 agm004875950
data_agm004875950
_cell_length_a     3.97879
_cell_length_b     4.99264
_cell_length_c     6.46151
_cell_angle_alpha  63.09869
_cell_angle_beta   72.06823
_cell_angle_gamma  66.51770
_cell_volume       103.70098
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.86390 0.73164 0.54056 1.00000
  H2 H 0.69242 0.47657 0.13859 1.00000
  H3 H 0.13610 0.26836 0.45944 1.00000
  H4 H 0.30758 0.52343 0.86141 1.00000
  H5 H 0.61496 0.02151 0.25229 1.00000
  H6 H 0.38504 0.97849 0.74771 1.00000
  H7 H 0.11125 0.02151 0.25229 1.00000
  H8 H 0.88875 0.97849 0.74771 1.00000
  Ir1 Ir 0.24496 0.33175 0.17832 1.00000
  Ir2 Ir 0.75504 0.66825 0.82168 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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