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HoTi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007404239 · 空间群: P-1 (#2)

基础信息

化学式
HoTi(H4Pt)2
Alex-ID
agm007404239
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
107.41
ų
晶胞参数 a
4.6657
Å
晶胞参数 b
4.6562
Å
晶胞参数 c
6.7841
Å
α 角
78.11
°
β 角
65.95
°
γ 角
53.06
°

组成

元素组成(原子分数)
组成信息
化学式
HoTi(H4Pt)2
Ho
1.00 · 8.3%
Ti
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
0.1491
eV/atom
形成能
-0.3399
eV/atom
校正后总能量
-54.6457
eV
原始总能量
-54.6457
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
3.3601
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1116_spg2

分解产物

HoH3Pt HoH11 TiH2 TiPt3

计算时间

2024-02-08 22:56:57

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: agm007404239).

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 agm007404239
data_agm007404239
_cell_length_a     4.66568
_cell_length_b     4.65624
_cell_length_c     6.78411
_cell_angle_alpha  78.11252
_cell_angle_beta   65.95084
_cell_angle_gamma  53.05588
_cell_volume       107.41252
_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 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59204 0.22402 0.53447 1.00000
  H2 H 0.99969 0.93187 0.72083 1.00000
  H3 H 0.40796 0.77598 0.46553 1.00000
  H4 H 0.05208 0.36666 0.83755 1.00000
  H5 H 0.94792 0.63334 0.16245 1.00000
  H6 H 0.48704 0.54923 0.82550 1.00000
  H7 H 0.51296 0.45077 0.17450 1.00000
  H8 H 0.00031 0.06813 0.27917 1.00000
  Pt1 Pt 0.52359 0.14961 0.79575 1.00000
  Pt2 Pt 0.47641 0.85039 0.20425 1.00000
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