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PrNdBr5

Alexandria ALEX

Alex-ID: agm013202908 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
PrNdBr5
Alex-ID
agm013202908
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
487.85
ų
晶胞参数 a
8.5741
Å
晶胞参数 b
4.1399
Å
晶胞参数 c
13.7671
Å
α 角
90.00
°
β 角
93.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrNdBr5
Pr
2.00 · 14.3%
Nd
2.00 · 14.3%
Br
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-1.8178
eV/atom
校正后总能量
-61.2910
eV
原始总能量
-61.2910
eV

电子结构

间接带隙
0.2848
eV
直接带隙
0.5217
eV
费米能级态密度
1.3714
总磁矩
2.0123
μB

其他信息

原型 ID

ABC5_583_spg11

分解产物

PrNdBr5

计算时间

2024-12-10 13:54:53

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: agm013202908).

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 agm013202908
data_agm013202908
_cell_length_a     8.57408
_cell_length_b     4.13989
_cell_length_c     13.76709
_cell_angle_alpha  90.00000
_cell_angle_beta   93.33655
_cell_angle_gamma  90.00000
_cell_volume       487.84520
_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 0.58131 0.25000 0.15777 1.00000
  Pr2 Pr 0.41869 0.75000 0.84223 1.00000
  Nd1 Nd 0.90103 0.75000 0.34821 1.00000
  Nd2 Nd 0.09897 0.25000 0.65179 1.00000
  Br1 Br 0.93733 0.25000 0.19191 1.00000
  Br2 Br 0.86776 0.75000 0.57192 1.00000
  Br3 Br 0.68190 0.75000 0.01401 1.00000
  Br4 Br 0.65593 0.25000 0.37829 1.00000
  Br5 Br 0.63808 0.25000 0.78100 1.00000
  Br6 Br 0.36192 0.75000 0.21900 1.00000
  Br7 Br 0.34407 0.75000 0.62171 1.00000
  Br8 Br 0.31810 0.25000 0.98599 1.00000
  Br9 Br 0.13224 0.25000 0.42808 1.00000
  Br10 Br 0.06267 0.75000 0.80809 1.00000
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