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NaCo5Se8

Alexandria ALEX

Alex-ID: agm006115087 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
NaCo5Se8
Alex-ID
agm006115087
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
256.26
ų
晶胞参数 a
3.5766
Å
晶胞参数 b
8.1640
Å
晶胞参数 c
9.2860
Å
α 角
105.30
°
β 角
101.10
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaCo5Se8
Na
1.00 · 7.1%
Co
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.3433
eV/atom
校正后总能量
-69.6688
eV
原始总能量
-69.6688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0503
eV
费米能级态密度
8.9685
总磁矩
0.0017
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Co9Se8 Na2Se CoSe2

计算时间

2023-08-11 04:59:14.570854

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: agm006115087).

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 agm006115087
data_agm006115087
_cell_length_a     3.57663
_cell_length_b     8.16396
_cell_length_c     9.28602
_cell_angle_alpha  105.30473
_cell_angle_beta   101.10347
_cell_angle_gamma  90.00001
_cell_volume       256.26457
_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 0.49893 0.49494 0.99787 1.00000
  Co1 Co 0.29777 0.68229 0.59555 1.00000
  Co2 Co 0.70576 0.31136 0.41151 1.00000
  Co3 Co 0.34033 0.02063 0.68066 1.00000
  Co4 Co 0.65449 0.97664 0.30897 1.00000
  Co5 Co 0.00348 0.99932 0.00696 1.00000
  Se1 Se 0.23783 0.15060 0.47566 1.00000
  Se2 Se 0.76023 0.84928 0.52047 1.00000
  Se3 Se 0.17777 0.48168 0.35553 1.00000
  Se4 Se 0.82617 0.51697 0.65235 1.00000
  Se5 Se 0.08397 0.81877 0.16794 1.00000
  Se6 Se 0.91454 0.17387 0.82908 1.00000
  Se7 Se 0.42811 0.85338 0.85621 1.00000
  Se8 Se 0.57061 0.17029 0.14122 1.00000
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