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Pm2NdYBi4

Alexandria ALEX

Alex-ID: agm048993246 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Pm2NdYBi4
Alex-ID
agm048993246
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
538.05
ų
晶胞参数 a
9.1297
Å
晶胞参数 b
9.1297
Å
晶胞参数 c
9.1297
Å
α 角
120.02
°
β 角
119.99
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2NdYBi4
Pm
4.00 · 25.0%
Nd
2.00 · 12.5%
Y
2.00 · 12.5%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-0.9283
eV/atom
校正后总能量
-87.3740
eV
原始总能量
-87.3740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
2.6143
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_972_spg15

分解产物

Pm3NdBi4 PmNd3Bi4 YBi

计算时间

2025-03-01 00:39:51

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: agm048993246).

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 agm048993246
data_agm048993246
_cell_length_a     9.12975
_cell_length_b     9.12975
_cell_length_c     9.12975
_cell_angle_alpha  120.02236
_cell_angle_beta   119.98853
_cell_angle_gamma  89.99057
_cell_volume       538.05386
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.25328 0.75199 0.50129 1.00000
  Bi2 Bi 0.75070 0.75199 0.99871 1.00000
  Bi3 Bi 0.24930 0.24801 0.00129 1.00000
  Bi4 Bi 0.74672 0.24801 0.49871 1.00000
  Bi5 Bi 0.25061 0.24648 0.49586 1.00000
  Bi6 Bi 0.25061 0.75475 0.00414 1.00000
  Bi7 Bi 0.74939 0.24525 0.99586 1.00000
  Bi8 Bi 0.74939 0.75352 0.50414 1.00000
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