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LaPr3Co2

Alexandria ALEX

Alex-ID: agm005688929 · 空间群: C2/m (#12)

基础信息

化学式
LaPr3Co2
Alex-ID
agm005688929
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
333.43
ų
晶胞参数 a
3.8333
Å
晶胞参数 b
8.8600
Å
晶胞参数 c
10.3391
Å
α 角
79.79
°
β 角
79.32
°
γ 角
77.51
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr3Co2
La
2.00 · 16.7%
Pr
6.00 · 50.0%
Co
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0283
eV/atom
形成能
-0.0431
eV/atom
校正后总能量
-67.5711
eV
原始总能量
-67.5711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
14.8457
总磁矩
0.3981
μB

其他信息

原型 ID

AB2C3_1453_spg12

分解产物

LaPr2Co PrCo

计算时间

2023-08-17 09:18:28.339017

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: agm005688929).

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 agm005688929
data_agm005688929
_cell_length_a     3.83330
_cell_length_b     8.85997
_cell_length_c     10.33910
_cell_angle_alpha  79.78890
_cell_angle_beta   79.31679
_cell_angle_gamma  77.50662
_cell_volume       333.42806
_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 0.83819 0.55730 0.76633 1.00000
  La2 La 0.16181 0.44270 0.23367 1.00000
  Pr1 Pr 0.15757 0.93618 0.74867 1.00000
  Pr2 Pr 0.84243 0.06382 0.25133 1.00000
  Pr3 Pr 0.41616 0.22253 0.94515 1.00000
  Pr4 Pr 0.58384 0.77747 0.05485 1.00000
  Pr5 Pr 0.58734 0.27447 0.55084 1.00000
  Pr6 Pr 0.41266 0.72553 0.44916 1.00000
  Co1 Co 0.23459 0.59144 0.93938 1.00000
  Co2 Co 0.76541 0.40856 0.06062 1.00000
  Co3 Co 0.76432 0.92572 0.54563 1.00000
  Co4 Co 0.23568 0.07428 0.45437 1.00000
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