导航

HEAS Data Platform · 材料科学计算数据库

LiCa2Zn5

Alexandria ALEX

Alex-ID: agm005993276 · 空间群: Cmcm (#63)

基础信息

化学式
LiCa2Zn5
Alex-ID
agm005993276
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
333.60
ų
晶胞参数 a
4.4360
Å
晶胞参数 b
8.4883
Å
晶胞参数 c
9.1785
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.15
°

组成

元素组成(原子分数)
组成信息
化学式
LiCa2Zn5
Li
2.00 · 12.5%
Ca
4.00 · 25.0%
Zn
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0898
eV/atom
形成能
-0.1791
eV/atom
校正后总能量
-27.4834
eV
原始总能量
-27.4834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
8.9579
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

CaZn2 LiZn

计算时间

2023-08-28 09:11:49

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: agm005993276).

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 agm005993276
data_agm005993276
_cell_length_a     4.43602
_cell_length_b     8.48827
_cell_length_c     9.17854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14738
_cell_volume       333.60207
_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
  Li1 Li 0.44288 0.88576 0.75000 1.00000
  Li2 Li 0.55712 0.11424 0.25000 1.00000
  Ca1 Ca 0.79766 0.59532 0.75000 1.00000
  Ca2 Ca 0.20234 0.40468 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18518 0.37035 0.88997 1.00000
  Zn2 Zn 0.81482 0.62965 0.11003 1.00000
  Zn3 Zn 0.18518 0.37035 0.61003 1.00000
  Zn4 Zn 0.81482 0.62965 0.38997 1.00000
  Zn5 Zn 0.34587 0.69174 0.97862 1.00000
  Zn6 Zn 0.65413 0.30826 0.02138 1.00000
  Zn7 Zn 0.34587 0.69174 0.52138 1.00000
  Zn8 Zn 0.65413 0.30826 0.47862 1.00000
  Zn9 Zn 0.60273 0.20547 0.75000 1.00000
  Zn10 Zn 0.39727 0.79453 0.25000 1.00000
获取直接链接