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CaLa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007386302 · 空间群: C2/m (#12)

基础信息

化学式
CaLa(H4Pt)2
Alex-ID
agm007386302
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
132.44
ų
晶胞参数 a
4.7073
Å
晶胞参数 b
4.6510
Å
晶胞参数 c
7.4125
Å
α 角
83.33
°
β 角
108.49
°
γ 角
120.48
°

组成

元素组成(原子分数)
组成信息
化学式
CaLa(H4Pt)2
Ca
1.00 · 8.3%
La
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.6021
eV/atom
校正后总能量
-52.2490
eV
原始总能量
-52.2490
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
2.0957
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

LaH4Pt CaLa(H3Pt)2 CaH6Pt

计算时间

2024-12-31 07:17:55

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: agm007386302).

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 agm007386302
data_agm007386302
_cell_length_a     4.70727
_cell_length_b     4.65105
_cell_length_c     7.41249
_cell_angle_alpha  83.32768
_cell_angle_beta   108.49450
_cell_angle_gamma  120.47901
_cell_volume       132.43959
_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
  Ca1 Ca 0.00002 0.49998 0.50000 1.00000
  La1 La 0.99997 0.00001 1.00000 1.00000
  H1 H 0.58241 0.00205 0.66308 1.00000
  H2 H 0.91807 0.99805 0.33722 1.00000
  H3 H 0.41766 0.99808 0.33688 1.00000
  H4 H 0.06902 0.49071 0.17114 1.00000
  H5 H 0.93092 0.50939 0.82878 1.00000
  H6 H 0.59239 0.49053 0.17113 1.00000
  H7 H 0.40755 0.50934 0.82893 1.00000
  H8 H 0.08199 0.00184 0.66286 1.00000
  Pt1 Pt 0.49634 0.74132 0.25110 1.00000
  Pt2 Pt 0.50365 0.25871 0.74888 1.00000
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