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HoTa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007400749 · 空间群: Cm (#8)

基础信息

化学式
HoTa(H4Pt)2
Alex-ID
agm007400749
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
110.80
ų
晶胞参数 a
4.8397
Å
晶胞参数 b
5.1866
Å
晶胞参数 c
5.5518
Å
α 角
80.74
°
β 角
64.15
°
γ 角
62.22
°

组成

元素组成(原子分数)
组成信息
化学式
HoTa(H4Pt)2
Ho
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1415
eV/atom
形成能
-0.2991
eV/atom
校正后总能量
-58.1143
eV
原始总能量
-58.1143
eV

电子结构

间接带隙
0.3993
eV
直接带隙
0.6360
eV
费米能级态密度
0.0468
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1162_spg12

分解产物

HoH11 TaPt2 HoH3

计算时间

2025-04-28 22:32:23

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: agm007400749).

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 agm007400749
data_agm007400749
_cell_length_a     4.83971
_cell_length_b     5.18665
_cell_length_c     5.55178
_cell_angle_alpha  80.73860
_cell_angle_beta   64.14833
_cell_angle_gamma  62.22232
_cell_volume       110.80495
_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
  Ho1 Ho 0.86579 0.11335 0.07135 1.00000
  Ta1 Ta 0.97726 0.50423 0.45740 1.00000
  H1 H 0.23810 0.71566 0.72368 1.00000
  H2 H 0.04736 0.67713 0.14516 1.00000
  H3 H 0.79246 0.48518 0.24592 1.00000
  H4 H 0.31866 0.10423 0.17572 1.00000
  H5 H 0.71379 0.69488 0.79294 1.00000
  H6 H 0.39283 0.48607 0.24733 1.00000
  H7 H 0.63321 0.35906 0.76364 1.00000
  H8 H 0.16141 0.35890 0.76311 1.00000
  Pt1 Pt 0.28120 0.89681 0.45732 1.00000
  Pt2 Pt 0.57794 0.10450 0.65642 1.00000
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