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LaU(H3Pt)2

Alexandria ALEX

Alex-ID: agm007809749 · 空间群: C2/c (#15)

基础信息

化学式
LaU(H3Pt)2
Alex-ID
agm007809749
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
237.04
ų
晶胞参数 a
6.1180
Å
晶胞参数 b
6.1180
Å
晶胞参数 c
6.9030
Å
α 角
73.90
°
β 角
73.90
°
γ 角
91.47
°

组成

元素组成(原子分数)
组成信息
化学式
LaU(H3Pt)2
La
2.00 · 10.0%
U
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
0.1568
eV/atom
形成能
-0.4169
eV/atom
校正后总能量
-103.9988
eV
原始总能量
-103.9988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
13.6335
总磁矩
3.6521
μB

其他信息

原型 ID

ABC2D6_93_spg15

分解产物

UH3 LaH4Pt UPt3

计算时间

2024-05-29 07:53:37.369042

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: agm007809749).

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 agm007809749
data_agm007809749
_cell_length_a     6.11801
_cell_length_b     6.11801
_cell_length_c     6.90301
_cell_angle_alpha  73.90014
_cell_angle_beta   73.90014
_cell_angle_gamma  91.46718
_cell_volume       237.03519
_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
  La1 La 0.39308 0.60692 0.75000 1.00000
  La2 La 0.60692 0.39308 0.25000 1.00000
  U1 U 0.91496 0.08504 0.75000 1.00000
  U2 U 0.08504 0.91496 0.25000 1.00000
  H1 H 0.17199 0.87118 0.91595 1.00000
  H2 H 0.12882 0.82801 0.58405 1.00000
  H3 H 0.82801 0.12882 0.08405 1.00000
  H4 H 0.87118 0.17199 0.41595 1.00000
  H5 H 0.14167 0.21899 0.92384 1.00000
  H6 H 0.78101 0.85833 0.57616 1.00000
  H7 H 0.85833 0.78101 0.07616 1.00000
  H8 H 0.21899 0.14167 0.42384 1.00000
  H9 H 0.60886 0.28170 0.63640 1.00000
  H10 H 0.71830 0.39114 0.86360 1.00000
  H11 H 0.39114 0.71830 0.36360 1.00000
  H12 H 0.28170 0.60886 0.13640 1.00000
  Pt1 Pt 0.08005 0.40439 0.31659 1.00000
  Pt2 Pt 0.59561 0.91995 0.18341 1.00000
  Pt3 Pt 0.91995 0.59561 0.68341 1.00000
  Pt4 Pt 0.40439 0.08005 0.81659 1.00000
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