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CrAg3

Alexandria ALEX

Alex-ID: agm002145264 · 空间群: P6_3/mmc (#194)

基础信息

化学式
CrAg3
Alex-ID
agm002145264
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
140.86
ų
晶胞参数 a
4.7718
Å
晶胞参数 b
5.8380
Å
晶胞参数 c
5.8386
Å
α 角
120.00
°
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
CrAg3
Cr
2.00 · 25.0%
Ag
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2763
eV/atom
形成能
0.2763
eV/atom
校正后总能量
-34.1438
eV
原始总能量
-34.1438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
3.1783
总磁矩
8.5343
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

Ag Cr

计算时间

2018-05-28 14:05:11

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: agm002145264).

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 agm002145264
data_agm002145264
_cell_length_a     4.77175
_cell_length_b     5.83801
_cell_length_c     5.83857
_cell_angle_alpha  119.99836
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       140.85989
_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 0.25000 0.66672 0.33342 1.00000
  Cr2 Cr 0.75000 0.33329 0.66658 1.00000
  Ag1 Ag 0.75000 0.83223 0.16766 1.00000
  Ag2 Ag 0.75000 0.33542 0.16766 1.00000
  Ag3 Ag 0.75000 0.83224 0.66450 1.00000
  Ag4 Ag 0.25000 0.16777 0.83234 1.00000
  Ag5 Ag 0.25000 0.66458 0.83234 1.00000
  Ag6 Ag 0.25000 0.16776 0.33550 1.00000
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