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UMn(H2Pt)2

Alexandria ALEX

Alex-ID: agm007498680 · 空间群: I-42m (#121)

基础信息

化学式
UMn(H2Pt)2
Alex-ID
agm007498680
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
81.21
ų
晶胞参数 a
4.7286
Å
晶胞参数 b
4.7286
Å
晶胞参数 c
4.7286
Å
α 角
111.16
°
β 角
110.93
°
γ 角
106.36
°

组成

元素组成(原子分数)
组成信息
化学式
UMn(H2Pt)2
U
1.00 · 12.5%
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1239
eV/atom
形成能
-0.2302
eV/atom
校正后总能量
-47.4340
eV
原始总能量
-47.4340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
5.2097
总磁矩
0.9967
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

UMnH5 H10Pt UMnPt6

计算时间

2024-02-09 09:28:52

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: agm007498680).

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 agm007498680
data_agm007498680
_cell_length_a     4.72860
_cell_length_b     4.72860
_cell_length_c     4.72860
_cell_angle_alpha  111.16431
_cell_angle_beta   110.93198
_cell_angle_gamma  106.36150
_cell_volume       81.21201
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59897 0.00273 0.99137 1.00000
  H2 H 0.01136 0.60760 0.00863 1.00000
  H3 H 0.98864 0.99727 0.59624 1.00000
  H4 H 0.40103 0.39240 0.40376 1.00000
  Pt1 Pt 0.75002 0.25002 0.50000 1.00000
  Pt2 Pt 0.24998 0.74998 0.50000 1.00000
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