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TmH3Pt

Alexandria ALEX

Alex-ID: agm007804660 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
TmH3Pt
Alex-ID
agm007804660
元素数
3
位点数
20
空间群
P2/c (#13)
晶系
monoclinic
体积
217.93
ų
晶胞参数 a
6.0538
Å
晶胞参数 b
6.0538
Å
晶胞参数 c
7.0513
Å
α 角
66.91
°
β 角
66.91
°
γ 角
85.13
°

组成

元素组成（原子分数）
组成信息
化学式
TmH3Pt
Tm
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0910
eV/atom
形成能
-0.5912
eV/atom
校正后总能量
-92.9392
eV
原始总能量
-92.9392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1660
eV
费米能级态密度
2.9009
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_3646_spg11

分解产物

TmH3Pt

计算时间

2024-05-09 20:11:41.578548

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: agm007804660).

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 agm007804660
data_agm007804660
_cell_length_a     6.05379
_cell_length_b     6.05379
_cell_length_c     7.05127
_cell_angle_alpha  66.90595
_cell_angle_beta   66.90595
_cell_angle_gamma  85.13001
_cell_volume       217.93214
_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 0.85502 0.14498 0.25000 1.00000
  Tm2 Tm 0.14498 0.85502 0.75000 1.00000
  Tm3 Tm 0.35502 0.64498 0.25000 1.00000
  Tm4 Tm 0.64498 0.35502 0.75000 1.00000
  H1 H 0.14557 0.91379 0.39973 1.00000
  H2 H 0.08621 0.85443 0.10027 1.00000
  H3 H 0.85443 0.08621 0.60027 1.00000
  H4 H 0.91379 0.14557 0.89973 1.00000
  H5 H 0.25020 0.24995 0.49999 1.00000
  H6 H 0.75005 0.74980 0.00001 1.00000
  H7 H 0.74980 0.75005 0.50001 1.00000
  H8 H 0.24995 0.25020 0.99999 1.00000
  H9 H 0.58629 0.35443 0.10021 1.00000
  H10 H 0.64557 0.41371 0.39979 1.00000
  H11 H 0.41371 0.64557 0.89979 1.00000
  H12 H 0.35443 0.58629 0.60021 1.00000
  Pt1 Pt 0.14443 0.35556 0.74999 1.00000
  Pt2 Pt 0.64444 0.85557 0.75001 1.00000
  Pt3 Pt 0.85557 0.64444 0.25001 1.00000
  Pt4 Pt 0.35556 0.14443 0.24999 1.00000
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