La2(H2Pt)3

Alexandria ALEX

Alex-ID: agm006355486 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

La2(H2Pt)3

Alex-ID

agm006355486

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

282.57

Å³

晶胞参数 a

5.3206

晶胞参数 b

5.3206

晶胞参数 c

10.0236

α 角

89.61

β 角

89.61

γ 角

84.79

组成

元素组成（原子分数）

组成信息

化学式

La2(H2Pt)3

4.00 · 18.2%

12.00 · 54.5%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0904

eV/atom

形成能

-0.5930

eV/atom

校正后总能量

-108.1612

原始总能量

-108.1612

电子结构

间接带隙

0.0000

直接带隙

0.4245

费米能级态密度

2.5156

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_737_spg2

分解产物

LaPt3 LaH4Pt

计算时间

2024-02-24 15:59:07

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: agm006355486).

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 agm006355486
data_agm006355486
_cell_length_a     5.32055
_cell_length_b     5.32055
_cell_length_c     10.02365
_cell_angle_alpha  89.60934
_cell_angle_beta   89.60934
_cell_angle_gamma  84.79483
_cell_volume       282.57002
_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 0.77705 0.22295 0.57871 1.00000
  La2 La 0.22295 0.77705 0.07871 1.00000
  La3 La 0.22295 0.77705 0.42129 1.00000
  La4 La 0.77705 0.22295 0.92129 1.00000
  H1 H 0.88643 0.71950 0.58567 1.00000
  H2 H 0.45016 0.56467 0.58604 1.00000
  H3 H 0.28148 0.11611 0.58327 1.00000
  H4 H 0.71950 0.88643 0.08567 1.00000
  H5 H 0.11611 0.28148 0.08327 1.00000
  H6 H 0.56467 0.45016 0.08604 1.00000
  H7 H 0.11357 0.28050 0.41433 1.00000
  H8 H 0.54984 0.43533 0.41396 1.00000
  H9 H 0.71852 0.88389 0.41673 1.00000
  H10 H 0.28050 0.11357 0.91433 1.00000
  H11 H 0.88389 0.71852 0.91673 1.00000
  H12 H 0.43533 0.54984 0.91396 1.00000
  Pt1 Pt 0.91103 0.72827 0.75111 1.00000
  Pt2 Pt 0.43049 0.56951 0.75000 1.00000
  Pt3 Pt 0.27173 0.08897 0.74889 1.00000
  Pt4 Pt 0.72827 0.91103 0.25111 1.00000
  Pt5 Pt 0.08897 0.27173 0.24889 1.00000
  Pt6 Pt 0.56951 0.43049 0.25000 1.00000

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