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TiCd(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707360 · 空间群: C2/c (#15)

基础信息

化学式
TiCd(H3Pt)2
Alex-ID
agm007707360
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
183.44
ų
晶胞参数 a
5.9229
Å
晶胞参数 b
5.9229
Å
晶胞参数 c
5.5652
Å
α 角
77.41
°
β 角
102.59
°
γ 角
83.79
°

组成

元素组成(原子分数)
组成信息
化学式
TiCd(H3Pt)2
Ti
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1514
eV/atom
形成能
-0.1614
eV/atom
校正后总能量
-84.0948
eV
原始总能量
-84.0948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0313
eV
费米能级态密度
4.6983
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2135_spg15

分解产物

CdH4 CdH6Pt TiH2 TiPt3

计算时间

2025-05-27 20:36:43

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: agm007707360).

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 agm007707360
data_agm007707360
_cell_length_a     5.92289
_cell_length_b     5.92289
_cell_length_c     5.56520
_cell_angle_alpha  77.40509
_cell_angle_beta   102.59491
_cell_angle_gamma  83.78814
_cell_volume       183.44474
_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
  Ti1 Ti 0.58852 0.58852 0.75000 1.00000
  Ti2 Ti 0.41148 0.41148 0.25000 1.00000
  Cd1 Cd 0.15056 0.15056 0.75000 1.00000
  Cd2 Cd 0.84944 0.84944 0.25000 1.00000
  H1 H 0.57177 0.86552 0.89424 1.00000
  H2 H 0.86552 0.57177 0.60576 1.00000
  H3 H 0.42823 0.13448 0.10576 1.00000
  H4 H 0.13448 0.42823 0.39424 1.00000
  H5 H 0.77278 0.23466 0.93398 1.00000
  H6 H 0.23466 0.77278 0.56602 1.00000
  H7 H 0.22722 0.76534 0.06602 1.00000
  H8 H 0.76534 0.22722 0.43398 1.00000
  H9 H 0.47214 0.33471 0.61343 1.00000
  H10 H 0.33471 0.47214 0.88657 1.00000
  H11 H 0.52786 0.66529 0.38657 1.00000
  H12 H 0.66529 0.52786 0.11343 1.00000
  Pt1 Pt 0.93664 0.32862 0.18498 1.00000
  Pt2 Pt 0.32862 0.93664 0.31502 1.00000
  Pt3 Pt 0.06336 0.67138 0.81502 1.00000
  Pt4 Pt 0.67138 0.06336 0.68498 1.00000
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