导航

HEAS Data Platform · 材料科学计算数据库

AgC2

Alexandria ALEX

Alex-ID: agm005454875 · 空间群: Imma (#74)

基础信息

化学式
AgC2
Alex-ID
agm005454875
元素数
2
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
100.40
ų
晶胞参数 a
6.3147
Å
晶胞参数 b
6.3147
Å
晶胞参数 c
6.3147
Å
α 角
155.80
°
β 角
98.11
°
γ 角
86.95
°

组成

元素组成(原子分数)
组成信息
化学式
AgC2
Ag
2.00 · 33.3%
C
4.00 · 66.7%

能量与稳定性

凸包上方能量
1.1176
eV/atom
形成能
1.1176
eV/atom
校正后总能量
-35.8924
eV
原始总能量
-35.8924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5369
eV
费米能级态密度
1.3344
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2249_spg74

分解产物

C Ag

计算时间

2023-03-19 07:18:48.367129

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: agm005454875).

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 agm005454875
data_agm005454875
_cell_length_a     6.31471
_cell_length_b     6.31471
_cell_length_c     6.31471
_cell_angle_alpha  155.80108
_cell_angle_beta   98.10947
_cell_angle_gamma  86.95085
_cell_volume       100.40008
_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
  Ag1 Ag 0.13667 0.38667 0.75000 1.00000
  Ag2 Ag 0.86333 0.61333 0.25000 1.00000
  C1 C 0.68699 0.93699 0.75000 1.00000
  C2 C 0.31301 0.06301 0.25000 1.00000
  C3 C 0.54104 0.79104 0.75000 1.00000
  C4 C 0.45896 0.20896 0.25000 1.00000
获取直接链接