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La2Zn15Co2

Alexandria ALEX

Alex-ID: agm005548990 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La2Zn15Co2
Alex-ID
agm005548990
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
311.37
ų
晶胞参数 a
6.8280
Å
晶胞参数 b
6.8280
Å
晶胞参数 c
6.8280
Å
α 角
82.80
°
β 角
82.80
°
γ 角
82.80
°

组成

元素组成（原子分数）
组成信息
化学式
La2Zn15Co2
La
2.00 · 10.5%
Zn
15.00 · 78.9%
Co
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-0.1911
eV/atom
校正后总能量
-46.9062
eV
原始总能量
-46.9062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
10.1318
总磁矩
2.3340
μB

其他信息

原型 ID

A2B2C15_1_spg166

分解产物

La3Zn22 La2Zn17 Co

计算时间

2023-05-31 00:50:33.757226

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: agm005548990).

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 agm005548990
data_agm005548990
_cell_length_a     6.82797
_cell_length_b     6.82797
_cell_length_c     6.82797
_cell_angle_alpha  82.79608
_cell_angle_beta   82.79608
_cell_angle_gamma  82.79607
_cell_volume       311.37153
_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 0.33661 0.33661 0.33661 1.00000
  La2 La 0.66339 0.66339 0.66339 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.71996 0.28004 1.00000
  Zn5 Zn 0.71996 0.28004 1.00000 1.00000
  Zn6 Zn 0.28004 0.00000 0.71996 1.00000
  Zn7 Zn 0.28004 0.71996 0.00000 1.00000
  Zn8 Zn 0.71996 1.00000 0.28004 1.00000
  Zn9 Zn 1.00000 0.28004 0.71996 1.00000
  Zn10 Zn 0.14956 0.65449 0.65449 1.00000
  Zn11 Zn 0.65449 0.65449 0.14956 1.00000
  Zn12 Zn 0.65449 0.14956 0.65449 1.00000
  Zn13 Zn 0.85044 0.34551 0.34551 1.00000
  Zn14 Zn 0.34551 0.34551 0.85044 1.00000
  Zn15 Zn 0.34551 0.85044 0.34551 1.00000
  Co1 Co 0.09194 0.09194 0.09194 1.00000
  Co2 Co 0.90806 0.90806 0.90806 1.00000
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