导航

HEAS Data Platform · 材料科学计算数据库

Pr2HoNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010885554 · 空间群: I4/mmm (#139)

基础信息

化学式
Pr2HoNi6(B2C)3
Alex-ID
agm010885554
元素数
5
位点数
18
空间群
I4/mmm (#139)
晶系
tetragonal
体积
203.06
ų
晶胞参数 a
15.2235
Å
晶胞参数 b
15.2235
Å
晶胞参数 c
15.2235
Å
α 角
166.12
°
β 角
166.12
°
γ 角
19.68
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2HoNi6(B2C)3
Pr
2.00 · 11.1%
Ho
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-0.4484
eV/atom
校正后总能量
-124.6573
eV
原始总能量
-124.6573
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.9729
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6E6_3_spg139

分解产物

HoNi2B2C PrNi2B2C

计算时间

2024-10-12 05:10:25.889524

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: agm010885554).

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 agm010885554
data_agm010885554
_cell_length_a     15.22350
_cell_length_b     15.22350
_cell_length_c     15.22350
_cell_angle_alpha  166.11812
_cell_angle_beta   166.11812
_cell_angle_gamma  19.68057
_cell_volume       203.06396
_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 0.83394 0.83394 0.00000 1.00000
  Pr2 Pr 0.16606 0.16606 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41788 0.91788 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08212 0.58212 0.50000 1.00000
  Ni4 Ni 0.91788 0.41788 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58212 0.08212 0.50000 1.00000
  B1 B 0.38374 0.38374 0.00000 1.00000
  B2 B 0.71624 0.71624 0.00000 1.00000
  B3 B 0.04974 0.04974 0.00000 1.00000
  B4 B 0.95026 0.95026 0.00000 1.00000
  B5 B 0.28376 0.28376 0.00000 1.00000
  B6 B 0.61626 0.61626 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33379 0.33379 0.00000 1.00000
  C3 C 0.66621 0.66621 0.00000 1.00000
获取直接链接