导航

HEAS Data Platform · 材料科学计算数据库

Pr3BC4

Alexandria ALEX

Alex-ID: agm003562020 · 空间群: Immm (#71)

基础信息

化学式
Pr3BC4
Alex-ID
agm003562020
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
118.69
ų
晶胞参数 a
4.0806
Å
晶胞参数 b
4.3849
Å
晶胞参数 c
7.2780
Å
α 角
107.53
°
β 角
106.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3BC4
Pr
3.00 · 37.5%
B
1.00 · 12.5%
C
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.5095
eV/atom
形成能
0.2905
eV/atom
校正后总能量
-55.6005
eV
原始总能量
-55.6005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
3.7101
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_0_spg71

分解产物

Pr2BC2 Pr2C3 Pr(BC)2

计算时间

2022-03-22 07:31:08.215786

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: agm003562020).

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 agm003562020
data_agm003562020
_cell_length_a     4.08063
_cell_length_b     4.38491
_cell_length_c     7.27798
_cell_angle_alpha  107.53239
_cell_angle_beta   106.28054
_cell_angle_gamma  90.00000
_cell_volume       118.68916
_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 0.18330 0.18330 0.36659 1.00000
  Pr2 Pr 0.81670 0.81670 0.63341 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  C1 C 0.38526 0.54622 0.77052 1.00000
  C2 C 0.61474 0.45378 0.22948 1.00000
  C3 C 0.61474 0.77570 0.22948 1.00000
  C4 C 0.38526 0.22430 0.77052 1.00000
获取直接链接