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CaLa3Co

Alexandria ALEX

Alex-ID: agm069745405 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
CaLa3Co
Alex-ID
agm069745405
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
342.43
ų
晶胞参数 a
7.8868
Å
晶胞参数 b
7.8868
Å
晶胞参数 c
6.3568
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaLa3Co
Ca
2.00 · 20.0%
La
6.00 · 60.0%
Co
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
-0.0588
eV/atom
校正后总能量
-48.4042
eV
原始总能量
-48.4042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.3022
总磁矩
0.0019
μB

其他信息

原型 ID

ABC3_9924_spg40

分解产物

La5Co2 Ca4La2Co La4Co

计算时间

2025-03-10 16:18:56

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: agm069745405).

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 agm069745405
data_agm069745405
_cell_length_a     7.88682
_cell_length_b     7.88682
_cell_length_c     6.35681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       342.43171
_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 0.66667 0.33333 0.75000 1.00000
  Ca2 Ca 0.33333 0.66667 0.25000 1.00000
  La1 La 0.83498 0.66996 0.25000 1.00000
  La2 La 0.33004 0.16502 0.25000 1.00000
  La3 La 0.16502 0.83498 0.75000 1.00000
  La4 La 0.16502 0.33004 0.75000 1.00000
  La5 La 0.66996 0.83498 0.75000 1.00000
  La6 La 0.83498 0.16502 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
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