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LaH4Pd2Pt

Alexandria ALEX

Alex-ID: agm007487485 · 空间群: C2 (#5)

基础信息

化学式
LaH4Pd2Pt
Alex-ID
agm007487485
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
92.99
ų
晶胞参数 a
5.0208
Å
晶胞参数 b
5.0208
Å
晶胞参数 c
4.8812
Å
α 角
68.08
°
β 角
68.08
°
γ 角
105.81
°

组成

元素组成(原子分数)
组成信息
化学式
LaH4Pd2Pt
La
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0639
eV/atom
形成能
-0.4747
eV/atom
校正后总能量
-38.1579
eV
原始总能量
-38.1579
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
1.1678
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_469_spg23

分解产物

La3Pd2Pt7 LaH7Pd5 LaH4Pt

计算时间

2024-04-22 06:56:29.016881

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: agm007487485).

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 agm007487485
data_agm007487485
_cell_length_a     5.02078
_cell_length_b     5.02078
_cell_length_c     4.88121
_cell_angle_alpha  68.07885
_cell_angle_beta   68.07885
_cell_angle_gamma  105.80830
_cell_volume       92.98800
_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 0.54023 0.45977 0.50000 1.00000
  H1 H 0.99241 0.65250 0.86515 1.00000
  H2 H 0.04679 0.40799 0.44677 1.00000
  H3 H 0.59201 0.95321 0.55323 1.00000
  H4 H 0.34750 0.00759 0.13485 1.00000
  Pd1 Pd 0.01662 0.98338 0.50000 1.00000
  Pd2 Pd 0.78611 0.21389 0.00000 1.00000
  Pt1 Pt 0.29196 0.70804 0.00000 1.00000
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