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La(H3Pt2)2

Alexandria ALEX

Alex-ID: agm006105366 · 空间群: Cm (#8)

基础信息

化学式
La(H3Pt2)2
Alex-ID
agm006105366
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
126.15
ų
晶胞参数 a
5.4454
Å
晶胞参数 b
5.4467
Å
晶胞参数 c
9.0690
Å
α 角
43.37
°
β 角
43.36
°
γ 角
61.33
°

组成

元素组成(原子分数)
组成信息
化学式
La(H3Pt2)2
La
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
-0.3017
eV/atom
校正后总能量
-52.0364
eV
原始总能量
-52.0364
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
1.8135
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_252_spg8

分解产物

La(H3Pt)4 La(HPt)3 LaPt5

计算时间

2023-07-11 11:34:28.828383

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: agm006105366).

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 agm006105366
data_agm006105366
_cell_length_a     5.44536
_cell_length_b     5.44674
_cell_length_c     9.06903
_cell_angle_alpha  43.37476
_cell_angle_beta   43.36099
_cell_angle_gamma  61.33185
_cell_volume       126.15402
_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 0.94415 0.94423 0.93854 1.00000
  H1 H 0.69345 0.09216 0.51105 1.00000
  H2 H 0.09282 0.69392 0.51056 1.00000
  H3 H 0.46044 0.46024 0.34775 1.00000
  H4 H 0.90854 0.41326 0.97498 1.00000
  H5 H 0.13076 0.13118 0.48699 1.00000
  H6 H 0.41362 0.90886 0.97469 1.00000
  Pt1 Pt 0.60922 0.09118 0.35324 1.00000
  Pt2 Pt 0.77284 0.77258 0.74104 1.00000
  Pt3 Pt 0.09144 0.60954 0.35301 1.00000
  Pt4 Pt 0.38286 0.38295 0.80800 1.00000
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