LaPr(Co3B2)2

Alexandria ALEX

Alex-ID: agm022062006 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

LaPr(Co3B2)2

Alex-ID

agm022062006

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

137.62

Å³

晶胞参数 a

3.0281

晶胞参数 b

5.1270

晶胞参数 c

8.8643

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LaPr(Co3B2)2

1.00 · 8.3%

6.00 · 50.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0478

eV/atom

形成能

-0.3424

eV/atom

校正后总能量

-83.2732

原始总能量

-83.2731

电子结构

间接带隙

0.0000

直接带隙

0.0043

费米能级态密度

7.8978

总磁矩

0.4135

μB

其他信息

原型 ID

ABC4D6_60_spg47

分解产物

Pr(CoB)2 La(CoB)2 Co

计算时间

2024-11-01 13:24:05.092469

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: agm022062006).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm022062006
data_agm022062006
_cell_length_a     3.02806
_cell_length_b     5.12696
_cell_length_c     8.86434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.61667
_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 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.75057 0.75087 1.00000
  Co4 Co 0.50000 0.24943 0.24913 1.00000
  Co5 Co 0.50000 0.24943 0.75087 1.00000
  Co6 Co 0.50000 0.75057 0.24913 1.00000
  B1 B 0.00000 0.50000 0.83447 1.00000
  B2 B 0.00000 0.00000 0.33347 1.00000
  B3 B 0.00000 0.00000 0.66653 1.00000
  B4 B 0.00000 0.50000 0.16553 1.00000

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