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TmH4Pt

Alexandria ALEX

Alex-ID: agm007365261 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TmH4Pt
Alex-ID
agm007365261
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
113.46
ų
晶胞参数 a
3.6604
Å
晶胞参数 b
5.1876
Å
晶胞参数 c
6.2489
Å
α 角
90.00
°
β 角
107.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmH4Pt
Tm
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.5252
eV/atom
校正后总能量
-53.3395
eV
原始总能量
-53.3395
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
0.4458
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_263_spg4

分解产物

TmH3Pt Tm(H3Pt)4 TmH3

计算时间

2025-05-26 23:26:29

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: agm007365261).

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 agm007365261
data_agm007365261
_cell_length_a     3.66039
_cell_length_b     5.18760
_cell_length_c     6.24893
_cell_angle_alpha  90.00000
_cell_angle_beta   107.01989
_cell_angle_gamma  90.00000
_cell_volume       113.46163
_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 0.83916 0.68661 0.67834 1.00000
  Tm2 Tm 0.16084 0.18661 0.32166 1.00000
  H1 H 0.68214 0.91900 0.36413 1.00000
  H2 H 0.31786 0.41900 0.63587 1.00000
  H3 H 0.73255 0.33247 0.46487 1.00000
  H4 H 0.26745 0.83247 0.53513 1.00000
  H5 H 0.95413 0.29430 0.90838 1.00000
  H6 H 0.04587 0.79430 0.09162 1.00000
  H7 H 0.41401 0.97254 0.82783 1.00000
  H8 H 0.58599 0.47254 0.17217 1.00000
  Pt1 Pt 0.54558 0.79808 0.09115 1.00000
  Pt2 Pt 0.45442 0.29808 0.90885 1.00000
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