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CaC

Alexandria ALEX

Alex-ID: agm004449385 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
CaC
Alex-ID
agm004449385
元素数
2
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
244.60
ų
晶胞参数 a
10.0169
Å
晶胞参数 b
3.7596
Å
晶胞参数 c
6.4951
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
CaC
Ca
6.00 · 50.0%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0891
eV/atom
形成能
0.0782
eV/atom
校正后总能量
-66.4167
eV
原始总能量
-66.4167
eV

电子结构

间接带隙
0.2554
eV
直接带隙
0.5404
eV
费米能级态密度
0.8890
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2546_spg44

分解产物

Ca2C3 Ca

计算时间

2022-05-29 15:58:10.217385

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: agm004449385).

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 agm004449385
data_agm004449385
_cell_length_a     10.01690
_cell_length_b     3.75955
_cell_length_c     6.49511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.59958
_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
  Ca1 Ca 0.30739 0.00000 0.71400 1.00000
  Ca2 Ca 0.69261 0.00000 0.71400 1.00000
  Ca3 Ca 0.80739 0.50000 0.21400 1.00000
  Ca4 Ca 0.19261 0.50000 0.21400 1.00000
  Ca5 Ca 0.00000 0.00000 0.80464 1.00000
  Ca6 Ca 0.50000 0.50000 0.30464 1.00000
  C1 C 0.36721 0.00000 0.10087 1.00000
  C2 C 0.63279 0.00000 0.10087 1.00000
  C3 C 0.86721 0.50000 0.60087 1.00000
  C4 C 0.13279 0.50000 0.60087 1.00000
  C5 C 0.00000 0.50000 0.56762 1.00000
  C6 C 0.50000 0.00000 0.06762 1.00000
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