LaCo(H2Pd)4

Alexandria ALEX

Alex-ID: agm006901015 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LaCo(H2Pd)4

Alex-ID

agm006901015

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

136.32

Å³

晶胞参数 a

5.7804

晶胞参数 b

5.5378

晶胞参数 c

4.9881

α 角

88.26

β 角

121.22

γ 角

93.25

组成

元素组成（原子分数）

组成信息

化学式

LaCo(H2Pd)4

1.00 · 7.1%

8.00 · 57.1%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0781

eV/atom

形成能

-0.2885

eV/atom

校正后总能量

-62.7789

原始总能量

-62.7789

电子结构

间接带隙

0.0000

直接带隙

0.2092

费米能级态密度

2.2350

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_364_spg1

分解产物

Co3H2 LaH7Pd5 LaCoH6 HPd

计算时间

2024-03-05 21:43:32.813925

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: agm006901015).

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 agm006901015
data_agm006901015
_cell_length_a     5.78038
_cell_length_b     5.53780
_cell_length_c     4.98805
_cell_angle_alpha  88.25938
_cell_angle_beta   121.22299
_cell_angle_gamma  93.24678
_cell_volume       136.32405
_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 0.35734 0.82618 0.72839 1.00000
  Co1 Co 0.98425 0.08614 0.99432 1.00000
  H1 H 0.20545 0.21966 0.90822 1.00000
  H2 H 0.80621 0.29198 0.04048 1.00000
  H3 H 0.20430 0.14286 0.36066 1.00000
  H4 H 0.22746 0.50835 0.35030 1.00000
  H5 H 0.85199 0.86630 0.10975 1.00000
  H6 H 0.17084 0.86162 0.07212 1.00000
  H7 H 0.69771 0.06429 0.64385 1.00000
  H8 H 0.77843 0.54502 0.50865 1.00000
  Pd1 Pd 0.74526 0.85683 0.39735 1.00000
  Pd2 Pd 0.02195 0.32064 0.50430 1.00000
  Pd3 Pd 0.49283 0.33059 0.41150 1.00000
  Pd4 Pd 0.95599 0.57952 0.97010 1.00000

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