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Tm(H4Pd)3

Alexandria ALEX

Alex-ID: agm079431763 · 空间群: P1 (#1)

基础信息

化学式
Tm(H4Pd)3
Alex-ID
agm079431763
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
142.97
ų
晶胞参数 a
7.0481
Å
晶胞参数 b
5.2558
Å
晶胞参数 c
5.3692
Å
α 角
104.63
°
β 角
114.94
°
γ 角
113.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tm(H4Pd)3
Tm
1.00 · 6.3%
H
12.00 · 75.0%
Pd
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.1197
eV/atom
形成能
-0.1456
eV/atom
校正后总能量
-61.2564
eV
原始总能量
-61.2564
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
2.2559
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_996_spg1

分解产物

Tm(HPd)4 H4Pd TmH3

计算时间

2025-05-28 18:09:18

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: agm079431763).

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 agm079431763
data_agm079431763
_cell_length_a     7.04811
_cell_length_b     5.25584
_cell_length_c     5.36922
_cell_angle_alpha  104.63095
_cell_angle_beta   114.93568
_cell_angle_gamma  113.36323
_cell_volume       142.97439
_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 0.08904 0.12457 0.20767 1.00000
  H1 H 0.39314 0.03898 0.26682 1.00000
  H2 H 0.71446 0.04149 0.77916 1.00000
  H3 H 0.53778 0.32024 0.77105 1.00000
  H4 H 0.37462 0.59082 0.25289 1.00000
  H5 H 0.07711 0.79929 0.42651 1.00000
  H6 H 0.79454 0.13597 0.28407 1.00000
  H7 H 0.33536 0.57792 0.70368 1.00000
  H8 H 0.94342 0.74955 0.71593 1.00000
  H9 H 0.78174 0.99170 0.31394 1.00000
  H10 H 0.39722 0.13937 0.15373 1.00000
  H11 H 0.06539 0.19529 0.80605 1.00000
  H12 H 0.90742 0.63836 0.78809 1.00000
  Pd1 Pd 0.38182 0.84693 0.54102 1.00000
  Pd2 Pd 0.84494 0.44783 0.07290 1.00000
  Pd3 Pd 0.36200 0.36169 0.91647 1.00000
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