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CrC2

Alexandria ALEX

Alex-ID: agm005454529 · 空间群: Imma (#74)

基础信息

化学式
CrC2
Alex-ID
agm005454529
元素数
2
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
52.71
ų
晶胞参数 a
5.9633
Å
晶胞参数 b
5.9633
Å
晶胞参数 c
5.9633
Å
α 角
155.26
°
β 角
143.46
°
γ 角
44.63
°

组成

元素组成(原子分数)
组成信息
化学式
CrC2
Cr
2.00 · 33.3%
C
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.7187
eV/atom
形成能
0.6528
eV/atom
校正后总能量
-52.2253
eV
原始总能量
-52.2253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
3.0949
总磁矩
0.0003
μB

其他信息

原型 ID

AB2_2026_spg74

分解产物

Cr3C2 C

计算时间

2023-03-19 07:12:03.150279

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: agm005454529).

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 agm005454529
data_agm005454529
_cell_length_a     5.96334
_cell_length_b     5.96334
_cell_length_c     5.96334
_cell_angle_alpha  155.25555
_cell_angle_beta   143.45965
_cell_angle_gamma  44.63301
_cell_volume       52.71058
_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
  Cr1 Cr 0.69522 0.44522 0.25000 1.00000
  Cr2 Cr 0.30478 0.55478 0.75000 1.00000
  C1 C 0.16495 0.91495 0.25000 1.00000
  C2 C 0.83505 0.08505 0.75000 1.00000
  C3 C 0.03280 0.78280 0.25000 1.00000
  C4 C 0.96720 0.21720 0.75000 1.00000
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