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PrNdBiS

Alexandria ALEX

Alex-ID: agm005191933 · 空间群: R-3m (#166)

基础信息

化学式
PrNdBiS
Alex-ID
agm005191933
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
258.73
ų
晶胞参数 a
5.1650
Å
晶胞参数 b
5.1650
Å
晶胞参数 c
11.5891
Å
α 角
77.12
°
β 角
77.12
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrNdBiS
Pr
2.00 · 25.0%
Nd
2.00 · 25.0%
Bi
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3162
eV/atom
形成能
-1.3461
eV/atom
校正后总能量
-45.8981
eV
原始总能量
-44.5712
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
7.1801
总磁矩
0.0105
μB

其他信息

原型 ID

ABCD_1545_spg166

分解产物

PrNd4S5 Pr3NdBi4 PrNd2S3

计算时间

2022-07-10 18:52:42.369972

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: agm005191933).

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 agm005191933
data_agm005191933
_cell_length_a     5.16503
_cell_length_b     5.16503
_cell_length_c     11.58910
_cell_angle_alpha  77.12411
_cell_angle_beta   77.12411
_cell_angle_gamma  60.00000
_cell_volume       258.73183
_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 0.79457 0.79457 0.61630 1.00000
  Pr2 Pr 0.20543 0.20543 0.38370 1.00000
  Nd1 Nd 0.62304 0.62304 0.13088 1.00000
  Nd2 Nd 0.37696 0.37696 0.86912 1.00000
  Bi1 Bi 0.10205 0.10205 0.69385 1.00000
  Bi2 Bi 0.89795 0.89795 0.30615 1.00000
  S1 S 0.70466 0.70466 0.88601 1.00000
  S2 S 0.29534 0.29534 0.11399 1.00000
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