LaPr2(H4Pd)3

Alexandria ALEX

Alex-ID: agm006580449 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

LaPr2(H4Pd)3

Alex-ID

agm006580449

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

194.33

Å³

晶胞参数 a

6.5072

晶胞参数 b

6.5072

晶胞参数 c

6.5072

α 角

59.88

β 角

59.88

γ 角

59.88

组成

元素组成（原子分数）

组成信息

化学式

LaPr2(H4Pd)3

1.00 · 5.6%

2.00 · 11.1%

12.00 · 66.7%

3.00 · 16.7%

能量与稳定性

凸包上方能量

0.1998

eV/atom

形成能

-0.3649

eV/atom

校正后总能量

-75.5195

原始总能量

-75.5194

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.3700

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C3D12_98_spg166

分解产物

LaH4Pd PrH4Pd

计算时间

2024-02-26 10:35:32

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: agm006580449).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006580449
data_agm006580449
_cell_length_a     6.50724
_cell_length_b     6.50724
_cell_length_c     6.50724
_cell_angle_alpha  59.88409
_cell_angle_beta   59.88409
_cell_angle_gamma  59.88409
_cell_volume       194.32673
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.38830 0.38830 0.38830 1.00000
  Pr2 Pr 0.61170 0.61170 0.61170 1.00000
  H1 H 0.71888 0.14031 0.71888 1.00000
  H2 H 0.14410 0.55423 0.14410 1.00000
  H3 H 0.55423 0.14410 0.14410 1.00000
  H4 H 0.14031 0.71888 0.71888 1.00000
  H5 H 0.14410 0.14410 0.55423 1.00000
  H6 H 0.71888 0.71888 0.14031 1.00000
  H7 H 0.28112 0.85969 0.28112 1.00000
  H8 H 0.85590 0.44577 0.85590 1.00000
  H9 H 0.44577 0.85590 0.85590 1.00000
  H10 H 0.85969 0.28112 0.28112 1.00000
  H11 H 0.85590 0.85590 0.44577 1.00000
  H12 H 0.28112 0.28112 0.85969 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000

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