Pr5Co19B6

Alexandria ALEX

Alex-ID: agm003239010 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Pr5Co19B6

Alex-ID

agm003239010

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

378.21

Å³

晶胞参数 a

5.1352

晶胞参数 b

5.1352

晶胞参数 c

16.5609

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

Pr5Co19B6

5.00 · 16.7%

19.00 · 63.3%

6.00 · 20.0%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-0.2156

eV/atom

校正后总能量

-205.8031

原始总能量

-205.8031

电子结构

间接带隙

0.0000

直接带隙

0.0070

费米能级态密度

32.4162

总磁矩

12.8355

μB

其他信息

原型 ID

A5B6C19_0_spg191

分解产物

Pr2Co14B Pr(CoB)2 PrCo

计算时间

2021-12-15 01:46:11.799369

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: agm003239010).

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 agm003239010
data_agm003239010
_cell_length_a     5.13520
_cell_length_b     5.13520
_cell_length_c     16.56092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       378.20664
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.29546 1.00000
  Pr3 Pr 0.00000 0.00000 0.70454 1.00000
  Pr4 Pr 0.00000 0.00000 0.09390 1.00000
  Pr5 Pr 0.00000 0.00000 0.90610 1.00000
  Co1 Co 0.50000 0.00000 0.41363 1.00000
  Co2 Co 0.50000 0.50000 0.41363 1.00000
  Co3 Co 0.00000 0.50000 0.41363 1.00000
  Co4 Co 0.50000 0.00000 0.58637 1.00000
  Co5 Co 0.50000 0.50000 0.58637 1.00000
  Co6 Co 0.00000 0.50000 0.58637 1.00000
  Co7 Co 0.33333 0.66667 0.29448 1.00000
  Co8 Co 0.66667 0.33333 0.29448 1.00000
  Co9 Co 0.66667 0.33333 0.70552 1.00000
  Co10 Co 0.33333 0.66667 0.70552 1.00000
  Co11 Co 0.50000 0.00000 0.17387 1.00000
  Co12 Co 0.50000 0.50000 0.17387 1.00000
  Co13 Co 0.00000 0.50000 0.17387 1.00000
  Co14 Co 0.50000 0.00000 0.82613 1.00000
  Co15 Co 0.50000 0.50000 0.82613 1.00000
  Co16 Co 0.00000 0.50000 0.82613 1.00000
  Co17 Co 0.50000 0.00000 0.00000 1.00000
  Co18 Co 0.50000 0.50000 0.00000 1.00000
  Co19 Co 0.00000 0.50000 0.00000 1.00000
  B1 B 0.33333 0.66667 0.50000 1.00000
  B2 B 0.66667 0.33333 0.50000 1.00000
  B3 B 0.33333 0.66667 0.08844 1.00000
  B4 B 0.66667 0.33333 0.08844 1.00000
  B5 B 0.66667 0.33333 0.91156 1.00000
  B6 B 0.33333 0.66667 0.91156 1.00000

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