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Na2FePbSe4

Alexandria ALEX

Alex-ID: agm012394890 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Na2FePbSe4
Alex-ID
agm012394890
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
388.18
ų
晶胞参数 a
8.2016
Å
晶胞参数 b
8.2016
Å
晶胞参数 c
8.2016
Å
α 角
122.07
°
β 角
118.41
°
γ 角
89.61
°

组成

元素组成（原子分数）
组成信息
化学式
Na2FePbSe4
Na
4.00 · 25.0%
Fe
2.00 · 12.5%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1529
eV/atom
形成能
-0.5175
eV/atom
校正后总能量
-65.8233
eV
原始总能量
-65.8233
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
8.8640
总磁矩
7.4390
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

FeSe2 Na2Se PbSe

计算时间

2024-05-30 03:41:11.278002

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: agm012394890).

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 agm012394890
data_agm012394890
_cell_length_a     8.20163
_cell_length_b     8.20163
_cell_length_c     8.20163
_cell_angle_alpha  122.07048
_cell_angle_beta   118.41241
_cell_angle_gamma  89.61172
_cell_volume       388.17518
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.28562 0.74958 0.53604 1.00000
  Se2 Se 0.71354 0.74958 0.96396 1.00000
  Se3 Se 0.28646 0.25042 0.03604 1.00000
  Se4 Se 0.71438 0.25042 0.46396 1.00000
  Se5 Se 0.71516 0.70765 0.49248 1.00000
  Se6 Se 0.71516 0.22268 0.00752 1.00000
  Se7 Se 0.28484 0.77732 0.99248 1.00000
  Se8 Se 0.28484 0.29235 0.50752 1.00000
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