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PmNd2Sb3

Alexandria ALEX

Alex-ID: agm017405938 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PmNd2Sb3
Alex-ID
agm017405938
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
390.31
ų
晶胞参数 a
7.8191
Å
晶胞参数 b
7.8191
Å
晶胞参数 c
7.8175
Å
α 角
80.42
°
β 角
99.58
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmNd2Sb3
Pm
2.00 · 16.7%
Nd
4.00 · 33.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-1.1867
eV/atom
校正后总能量
-67.5657
eV
原始总能量
-67.5657
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2050
eV
费米能级态密度
2.1100
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

PmNd3Sb4 Pm3NdSb4

计算时间

2025-01-06 22:37:34

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: agm017405938).

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 agm017405938
data_agm017405938
_cell_length_a     7.81907
_cell_length_b     7.81907
_cell_length_c     7.81749
_cell_angle_alpha  80.41582
_cell_angle_beta   99.58418
_cell_angle_gamma  60.00372
_cell_volume       390.30757
_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 0.66678 0.66678 0.50000 1.00000
  Pm2 Pm 0.33322 0.33322 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83371 0.83371 0.00000 1.00000
  Nd4 Nd 0.16629 0.16629 0.00000 1.00000
  Sb1 Sb 0.74839 0.25161 0.74846 1.00000
  Sb2 Sb 0.25161 0.74839 0.25154 1.00000
  Sb3 Sb 0.08296 0.58265 0.74880 1.00000
  Sb4 Sb 0.41735 0.91704 0.74880 1.00000
  Sb5 Sb 0.58265 0.08296 0.25120 1.00000
  Sb6 Sb 0.91704 0.41735 0.25120 1.00000
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