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NaAc8Co5

Alexandria ALEX

Alex-ID: agm006116313 · 空间群: C2/m (#12)

基础信息

化学式
NaAc8Co5
Alex-ID
agm006116313
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
459.87
ų
晶胞参数 a
4.2586
Å
晶胞参数 b
10.1486
Å
晶胞参数 c
11.1725
Å
α 角
103.77
°
β 角
100.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaAc8Co5
Na
1.00 · 7.1%
Ac
8.00 · 57.1%
Co
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
0.0111
eV/atom
校正后总能量
-69.6502
eV
原始总能量
-69.6502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0542
eV
费米能级态密度
9.1646
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Ac3Co AcCo Na

计算时间

2023-08-11 05:56:07.813598

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: agm006116313).

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 agm006116313
data_agm006116313
_cell_length_a     4.25864
_cell_length_b     10.14856
_cell_length_c     11.17252
_cell_angle_alpha  103.77149
_cell_angle_beta   100.98695
_cell_angle_gamma  90.00000
_cell_volume       459.86712
_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 0.49996 0.49986 0.99992 1.00000
  Ac1 Ac 0.24298 0.16142 0.48597 1.00000
  Ac2 Ac 0.75704 0.83863 0.51408 1.00000
  Ac3 Ac 0.17507 0.48917 0.35013 1.00000
  Ac4 Ac 0.82496 0.51081 0.64992 1.00000
  Ac5 Ac 0.09457 0.84911 0.18914 1.00000
  Ac6 Ac 0.90543 0.15095 0.81086 1.00000
  Ac7 Ac 0.42841 0.83955 0.85681 1.00000
  Ac8 Ac 0.57158 0.16045 0.14316 1.00000
  Co1 Co 0.29862 0.68835 0.59723 1.00000
  Co2 Co 0.70141 0.31163 0.40281 1.00000
  Co3 Co 0.33328 0.98410 0.66656 1.00000
  Co4 Co 0.66673 0.01600 0.33345 1.00000
  Co5 Co 0.99998 0.99997 0.99995 1.00000
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