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NaC

Alexandria ALEX

Alex-ID: agm005285491 · 空间群: I4_1/acd (#142)

基础信息

化学式
NaC
Alex-ID
agm005285491
元素数
2
位点数
16
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
290.64
ų
晶胞参数 a
7.9335
Å
晶胞参数 b
7.9335
Å
晶胞参数 c
7.9335
Å
α 角
129.40
°
β 角
129.40
°
γ 角
74.37
°

组成

元素组成(原子分数)
组成信息
化学式
NaC
Na
8.00 · 50.0%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2309
eV/atom
形成能
0.2309
eV/atom
校正后总能量
-80.6494
eV
原始总能量
-80.6494
eV

电子结构

间接带隙
3.4779
eV
直接带隙
3.6165
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1522_spg142

分解产物

C Na

计算时间

2023-05-07 01:58:05.634915

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: agm005285491).

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 agm005285491
data_agm005285491
_cell_length_a     7.93354
_cell_length_b     7.93354
_cell_length_c     7.93354
_cell_angle_alpha  129.39839
_cell_angle_beta   129.39839
_cell_angle_gamma  74.37039
_cell_volume       290.64146
_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 0.81352 0.87500 0.43852 1.00000
  Na2 Na 0.62500 0.68648 0.56148 1.00000
  Na3 Na 0.12500 0.06352 0.43852 1.00000
  Na4 Na 0.43648 0.37500 0.56148 1.00000
  Na5 Na 0.93648 0.37500 0.06148 1.00000
  Na6 Na 0.12500 0.56352 0.93852 1.00000
  Na7 Na 0.62500 0.18648 0.06148 1.00000
  Na8 Na 0.31352 0.87500 0.93852 1.00000
  C1 C 0.81588 0.68412 0.00000 1.00000
  C2 C 0.43412 0.93412 0.36824 1.00000
  C3 C 0.56588 0.06588 0.63176 1.00000
  C4 C 0.68412 0.81588 0.00000 1.00000
  C5 C 0.93412 0.56588 0.50000 1.00000
  C6 C 0.31588 0.31588 0.13176 1.00000
  C7 C 0.18412 0.18412 0.86824 1.00000
  C8 C 0.06588 0.43412 0.50000 1.00000
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