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UCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007447315 · 空间群: C2/m (#12)

基础信息

化学式
UCd(H4Pt)2
Alex-ID
agm007447315
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
123.18
ų
晶胞参数 a
4.4790
Å
晶胞参数 b
3.6763
Å
晶胞参数 c
8.2846
Å
α 角
90.03
°
β 角
82.61
°
γ 角
114.21
°

组成

元素组成(原子分数)
组成信息
化学式
UCd(H4Pt)2
U
1.00 · 8.3%
Cd
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
0.0955
eV/atom
形成能
-0.1456
eV/atom
校正后总能量
-52.0532
eV
原始总能量
-52.0532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0349
eV
费米能级态密度
6.1741
总磁矩
2.5291
μB

其他信息

原型 ID

ABC2D8_1387_spg2

分解产物

U4H15 CdH6Pt Cd2Pt UPt3

计算时间

2024-02-08 23:17:11

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: agm007447315).

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 agm007447315
data_agm007447315
_cell_length_a     4.47902
_cell_length_b     3.67625
_cell_length_c     8.28456
_cell_angle_alpha  90.03209
_cell_angle_beta   82.61481
_cell_angle_gamma  114.20718
_cell_volume       123.18123
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.39219 0.69623 0.03861 1.00000
  H2 H 0.12291 0.56111 0.81733 1.00000
  H3 H 0.41020 0.20481 0.66062 1.00000
  H4 H 0.60781 0.30377 0.96139 1.00000
  H5 H 0.58980 0.79519 0.33938 1.00000
  H6 H 0.87709 0.43889 0.18267 1.00000
  H7 H 0.28964 0.14496 0.24738 1.00000
  H8 H 0.71036 0.85504 0.75262 1.00000
  Pt1 Pt 0.74317 0.37143 0.74884 1.00000
  Pt2 Pt 0.25683 0.62857 0.25116 1.00000
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