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LaZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007478906 · 空间群: C2/m (#12)

基础信息

化学式
LaZn(CuH4)2
Alex-ID
agm007478906
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
104.64
ų
晶胞参数 a
4.5839
Å
晶胞参数 b
4.5710
Å
晶胞参数 c
6.0595
Å
α 角
98.32
°
β 角
108.19
°
γ 角
114.01
°

组成

元素组成(原子分数)
组成信息
化学式
LaZn(CuH4)2
La
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1582
eV/atom
形成能
-0.1006
eV/atom
校正后总能量
-41.6502
eV
原始总能量
-41.6502
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
1.5158
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

Zn8Cu5 LaCuH4 ZnH2 CuH4

计算时间

2025-05-27 07:04:54

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: agm007478906).

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 agm007478906
data_agm007478906
_cell_length_a     4.58388
_cell_length_b     4.57103
_cell_length_c     6.05954
_cell_angle_alpha  98.31500
_cell_angle_beta   108.19415
_cell_angle_gamma  114.00958
_cell_volume       104.64398
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.47272 0.68875 0.16366 1.00000
  Cu2 Cu 0.52728 0.31125 0.83634 1.00000
  H1 H 0.51370 0.07466 0.58725 1.00000
  H2 H 0.78960 0.27105 0.06157 1.00000
  H3 H 0.48630 0.92534 0.41275 1.00000
  H4 H 0.21040 0.72895 0.93843 1.00000
  H5 H 0.90192 0.90600 0.28061 1.00000
  H6 H 0.09808 0.09400 0.71939 1.00000
  H7 H 0.37103 0.37459 0.27705 1.00000
  H8 H 0.62897 0.62541 0.72295 1.00000
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