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PrNd2SmBi4

Alexandria ALEX

Alex-ID: agm017263021 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
PrNd2SmBi4
Alex-ID
agm017263021
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
276.35
ų
晶胞参数 a
7.9788
Å
晶胞参数 b
7.9788
Å
晶胞参数 c
7.9788
Å
α 角
131.83
°
β 角
131.83
°
γ 角
70.50
°

组成

元素组成（原子分数）
组成信息
化学式
PrNd2SmBi4
Pr
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Bi
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-0.9429
eV/atom
校正后总能量
-42.1191
eV
原始总能量
-42.1191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
1.4785
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_940_spg44

分解产物

PrNd3Bi4 NdSm3Bi4 Pr3NdBi4

计算时间

2025-02-28 15:49:17

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: agm017263021).

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 agm017263021
data_agm017263021
_cell_length_a     7.97882
_cell_length_b     7.97882
_cell_length_c     7.97882
_cell_angle_alpha  131.82803
_cell_angle_beta   131.82803
_cell_angle_gamma  70.50076
_cell_volume       276.34670
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.75200 0.75200 0.00000 1.00000
  Bi4 Bi 0.24800 0.24800 0.00000 1.00000
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