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TmH6Pd

Alexandria ALEX

Alex-ID: agm076240482 · 空间群: P1 (#1)

基础信息

化学式
TmH6Pd
Alex-ID
agm076240482
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
74.75
ų
晶胞参数 a
3.6577
Å
晶胞参数 b
4.9186
Å
晶胞参数 c
5.5058
Å
α 角
124.12
°
β 角
109.17
°
γ 角
91.17
°

组成

元素组成(原子分数)
组成信息
化学式
TmH6Pd
Tm
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1291
eV/atom
形成能
-0.2861
eV/atom
校正后总能量
-31.3914
eV
原始总能量
-31.3914
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
0.7577
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_24_spg2

分解产物

Tm(HPd)4 H4Pd TmH3

计算时间

2025-05-28 03:02:57

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: agm076240482).

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 agm076240482
data_agm076240482
_cell_length_a     3.65772
_cell_length_b     4.91863
_cell_length_c     5.50576
_cell_angle_alpha  124.12447
_cell_angle_beta   109.17403
_cell_angle_gamma  91.17275
_cell_volume       74.74837
_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 0.95979 0.08667 0.56161 1.00000
  H1 H 0.06746 0.66362 0.77331 1.00000
  H2 H 0.28464 0.33445 0.08076 1.00000
  H3 H 0.38493 0.15276 0.40837 1.00000
  H4 H 0.46590 0.83426 0.57574 1.00000
  H5 H 0.09399 0.21990 0.04417 1.00000
  H6 H 0.67282 0.54840 0.02799 1.00000
  Pd1 Pd 0.57047 0.65994 0.77805 1.00000
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