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Pr2Nb3Si4

Alexandria ALEX

Alex-ID: agm005679273 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pr2Nb3Si4
Alex-ID
agm005679273
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
345.85
ų
晶胞参数 a
7.0551
Å
晶胞参数 b
7.1893
Å
晶胞参数 c
7.2008
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.75
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Nb3Si4
Pr
4.00 · 22.2%
Nb
6.00 · 33.3%
Si
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7143
eV/atom
校正后总能量
-135.7953
eV
原始总能量
-135.7953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.7782
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1306_spg14

分解产物

Pr2Nb3Si4

计算时间

2023-06-28 08:04:34.615964

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: agm005679273).

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 agm005679273
data_agm005679273
_cell_length_a     7.05511
_cell_length_b     7.18929
_cell_length_c     7.20075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.74982
_cell_volume       345.84841
_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 0.56471 0.18559 0.33252 1.00000
  Pr2 Pr 0.93529 0.81441 0.83252 1.00000
  Pr3 Pr 0.43529 0.81441 0.66748 1.00000
  Pr4 Pr 0.06471 0.18559 0.16748 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74870 0.26058 0.82620 1.00000
  Nb4 Nb 0.75130 0.73942 0.32620 1.00000
  Nb5 Nb 0.25130 0.73942 0.17380 1.00000
  Nb6 Nb 0.24870 0.26058 0.67380 1.00000
  Si1 Si 0.87549 0.08935 0.54220 1.00000
  Si2 Si 0.62451 0.91065 0.04220 1.00000
  Si3 Si 0.12451 0.91065 0.45780 1.00000
  Si4 Si 0.37549 0.08935 0.95780 1.00000
  Si5 Si 0.87246 0.49797 0.12541 1.00000
  Si6 Si 0.62754 0.50203 0.62541 1.00000
  Si7 Si 0.12754 0.50203 0.87459 1.00000
  Si8 Si 0.37246 0.49797 0.37459 1.00000
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