La2(H2Pt)3

Alexandria ALEX

Alex-ID: agm006580751 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La2(H2Pt)3

Alex-ID

agm006580751

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

137.68

Å³

晶胞参数 a

5.9593

晶胞参数 b

5.9593

晶胞参数 c

6.7429

α 角

57.28

β 角

57.28

γ 角

45.17

组成

元素组成（原子分数）

组成信息

化学式

La2(H2Pt)3

2.00 · 18.2%

6.00 · 54.5%

3.00 · 27.3%

能量与稳定性

凸包上方能量

0.0730

eV/atom

形成能

-0.6104

eV/atom

校正后总能量

-54.2722

原始总能量

-54.2722

电子结构

间接带隙

0.0000

直接带隙

0.0994

费米能级态密度

1.7124

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_678_spg12

分解产物

LaPt3 LaH4Pt

计算时间

2024-02-28 12:48:23.590801

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: agm006580751).

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

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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 agm006580751
data_agm006580751
_cell_length_a     5.95926
_cell_length_b     5.95926
_cell_length_c     6.74292
_cell_angle_alpha  57.27645
_cell_angle_beta   57.27645
_cell_angle_gamma  45.17195
_cell_volume       137.67832
_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 0.29491 0.29491 0.70936 1.00000
  La2 La 0.70509 0.70509 0.29064 1.00000
  H1 H 0.20834 0.20834 0.43923 1.00000
  H2 H 0.36036 0.82984 0.08012 1.00000
  H3 H 0.17016 0.63964 0.91988 1.00000
  H4 H 0.63964 0.17016 0.91988 1.00000
  H5 H 0.82984 0.36036 0.08012 1.00000
  H6 H 0.79166 0.79166 0.56077 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.02396 0.02396 0.68653 1.00000
  Pt3 Pt 0.97604 0.97604 0.31347 1.00000

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