导航

HEAS Data Platform · 材料科学计算数据库

La3Ni2Cl

Alexandria ALEX

Alex-ID: agm005804727 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
La3Ni2Cl
Alex-ID
agm005804727
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
323.80
ų
晶胞参数 a
4.3200
Å
晶胞参数 b
8.1522
Å
晶胞参数 c
10.2611
Å
α 角
95.62
°
β 角
68.32
°
γ 角
105.36
°

组成

元素组成（原子分数）
组成信息
化学式
La3Ni2Cl
La
6.00 · 50.0%
Ni
4.00 · 33.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2198
eV/atom
形成能
-0.7051
eV/atom
校正后总能量
-63.6695
eV
原始总能量
-63.6695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
13.4101
总磁矩
0.2758
μB

其他信息

原型 ID

AB2C3_2305_spg15

分解产物

La2Cl5 La3Ni4 La

计算时间

2023-08-17 09:39:47.077079

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: agm005804727).

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 agm005804727
data_agm005804727
_cell_length_a     4.32004
_cell_length_b     8.15218
_cell_length_c     10.26111
_cell_angle_alpha  95.61812
_cell_angle_beta   68.31654
_cell_angle_gamma  105.36470
_cell_volume       323.80033
_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 0.45781 0.22342 0.06983 1.00000
  La2 La 0.10475 0.20952 0.75000 1.00000
  La3 La 0.76562 0.22344 0.43018 1.00000
  La4 La 0.89524 0.79048 0.25000 1.00000
  La5 La 0.54218 0.77656 0.93018 1.00000
  La6 La 0.23438 0.77658 0.56983 1.00000
  Ni1 Ni 0.00000 0.99999 0.99999 1.00000
  Ni2 Ni 0.00001 0.00001 0.49999 1.00000
  Ni3 Ni 0.50556 0.01113 0.25000 1.00000
  Ni4 Ni 0.49444 0.98887 0.75000 1.00000
  Cl1 Cl 0.25702 0.51404 0.24999 1.00000
  Cl2 Cl 0.74298 0.48596 0.74999 1.00000
获取直接链接