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Na2FeCu3O8

Alexandria ALEX

Alex-ID: agm040609763 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Na2FeCu3O8
Alex-ID
agm040609763
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
647.96
ų
晶胞参数 a
8.6533
Å
晶胞参数 b
8.6533
Å
晶胞参数 c
8.6533
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2FeCu3O8
Na
8.00 · 14.3%
Fe
4.00 · 7.1%
Cu
12.00 · 21.4%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.1472
eV/atom
形成能
-1.1348
eV/atom
校正后总能量
-316.5322
eV
原始总能量
-283.1269
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0314
eV
费米能级态密度
23.4255
总磁矩
-4.0437
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

NaO4 NaCu3O4 NaCuO2 Fe2O3

计算时间

2024-08-07 05:49:09.048024

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: agm040609763).

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 agm040609763
data_agm040609763
_cell_length_a     8.65331
_cell_length_b     8.65331
_cell_length_c     8.65331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.95815
_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 0.75246 0.24754 0.74754 1.00000
  Na2 Na 0.49754 0.50246 0.00246 1.00000
  Na3 Na 0.99754 0.99754 0.99754 1.00000
  Na4 Na 0.25246 0.25246 0.25246 1.00000
  Na5 Na 0.74754 0.75246 0.24754 1.00000
  Na6 Na 0.00246 0.49754 0.50246 1.00000
  Na7 Na 0.50246 0.00246 0.49754 1.00000
  Na8 Na 0.24754 0.74754 0.75246 1.00000
  Fe1 Fe 0.37500 0.12500 0.87500 1.00000
  Fe2 Fe 0.87500 0.37500 0.12500 1.00000
  Fe3 Fe 0.12500 0.87500 0.37500 1.00000
  Fe4 Fe 0.62500 0.62500 0.62500 1.00000
  Cu1 Cu 0.12500 0.37456 0.87544 1.00000
  Cu2 Cu 0.87456 0.62456 0.87500 1.00000
  Cu3 Cu 0.62456 0.87500 0.87456 1.00000
  Cu4 Cu 0.12456 0.62500 0.12544 1.00000
  Cu5 Cu 0.37456 0.87544 0.12500 1.00000
  Cu6 Cu 0.62500 0.12544 0.12456 1.00000
  Cu7 Cu 0.37500 0.62544 0.37544 1.00000
  Cu8 Cu 0.62544 0.37544 0.37500 1.00000
  Cu9 Cu 0.87544 0.12500 0.37456 1.00000
  Cu10 Cu 0.37544 0.37500 0.62544 1.00000
  Cu11 Cu 0.12544 0.12456 0.62500 1.00000
  Cu12 Cu 0.87500 0.87456 0.62456 1.00000
  O1 O 0.35070 0.35947 0.85583 1.00000
  O2 O 0.14053 0.14417 0.85070 1.00000
  O3 O 0.85345 0.85345 0.85345 1.00000
  O4 O 0.89930 0.39417 0.89053 1.00000
  O5 O 0.64417 0.64930 0.85947 1.00000
  O6 O 0.10345 0.60345 0.89655 1.00000
  O7 O 0.39417 0.89053 0.89930 1.00000
  O8 O 0.60947 0.10070 0.89417 1.00000
  O9 O 0.10947 0.39930 0.10583 1.00000
  O10 O 0.89417 0.60947 0.10070 1.00000
  O11 O 0.60345 0.89655 0.10345 1.00000
  O12 O 0.14417 0.85070 0.14053 1.00000
  O13 O 0.39930 0.10583 0.10947 1.00000
  O14 O 0.35345 0.64655 0.14655 1.00000
  O15 O 0.64053 0.35583 0.14930 1.00000
  O16 O 0.85070 0.14053 0.14417 1.00000
  O17 O 0.14930 0.64053 0.35583 1.00000
  O18 O 0.35947 0.85583 0.35070 1.00000
  O19 O 0.64655 0.14655 0.35345 1.00000
  O20 O 0.60070 0.60583 0.39053 1.00000
  O21 O 0.85583 0.35070 0.35947 1.00000
  O22 O 0.39655 0.39655 0.39655 1.00000
  O23 O 0.10583 0.10947 0.39930 1.00000
  O24 O 0.89053 0.89930 0.39417 1.00000
  O25 O 0.39053 0.60070 0.60583 1.00000
  O26 O 0.60583 0.39053 0.60070 1.00000
  O27 O 0.89655 0.10345 0.60345 1.00000
  O28 O 0.35583 0.14930 0.64053 1.00000
  O29 O 0.10070 0.89417 0.60947 1.00000
  O30 O 0.14655 0.35345 0.64655 1.00000
  O31 O 0.85947 0.64417 0.64930 1.00000
  O32 O 0.64930 0.85947 0.64417 1.00000
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