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TmBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007807591 · 空间群: P-1 (#2)

基础信息

化学式
TmBi(H3Pd)2
Alex-ID
agm007807591
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
238.39
ų
晶胞参数 a
6.0484
Å
晶胞参数 b
6.1824
Å
晶胞参数 c
7.1738
Å
α 角
101.07
°
β 角
114.62
°
γ 角
80.86
°

组成

元素组成(原子分数)
组成信息
化学式
TmBi(H3Pd)2
Tm
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1218
eV/atom
形成能
-0.2758
eV/atom
校正后总能量
-81.8697
eV
原始总能量
-81.8697
eV

电子结构

间接带隙
0.3094
eV
直接带隙
0.3746
eV
费米能级态密度
0.1734
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_990_spg15

分解产物

Tm(HPd)4 BiH9 BiPd TmH3

计算时间

2025-05-27 20:20:26

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: agm007807591).

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 agm007807591
data_agm007807591
_cell_length_a     6.04835
_cell_length_b     6.18242
_cell_length_c     7.17379
_cell_angle_alpha  101.07111
_cell_angle_beta   114.62027
_cell_angle_gamma  80.86332
_cell_volume       238.39213
_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 0.50995 0.41103 0.22119 1.00000
  Tm2 Tm 0.49005 0.58897 0.77881 1.00000
  Bi1 Bi 0.21409 0.01633 0.37798 1.00000
  Bi2 Bi 0.78591 0.98367 0.62202 1.00000
  H1 H 0.92385 0.34865 0.40593 1.00000
  H2 H 0.65272 0.91263 0.97188 1.00000
  H3 H 0.07615 0.65135 0.59407 1.00000
  H4 H 0.34728 0.08737 0.02812 1.00000
  H5 H 0.11358 0.37486 0.14158 1.00000
  H6 H 0.76974 0.65514 0.19462 1.00000
  H7 H 0.88642 0.62514 0.85842 1.00000
  H8 H 0.23026 0.34486 0.80538 1.00000
  H9 H 0.35683 0.64496 0.43643 1.00000
  H10 H 0.35102 0.67093 0.02697 1.00000
  H11 H 0.64317 0.35504 0.56357 1.00000
  H12 H 0.64898 0.32907 0.97303 1.00000
  Pd1 Pd 0.44863 0.11520 0.82697 1.00000
  Pd2 Pd 0.91672 0.46960 0.65034 1.00000
  Pd3 Pd 0.55137 0.88480 0.17303 1.00000
  Pd4 Pd 0.08328 0.53040 0.34966 1.00000
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