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Ac4Ag2O

Alexandria ALEX

Alex-ID: agm096625217 · 空间群: Cm (#8)

基础信息

化学式
Ac4Ag2O
Alex-ID
agm096625217
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
230.71
ų
晶胞参数 a
4.3046
Å
晶胞参数 b
5.3349
Å
晶胞参数 c
10.2757
Å
α 角
91.25
°
β 角
77.94
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4Ag2O
Ac
4.00 · 57.1%
Ag
2.00 · 28.6%
O
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.9809
eV/atom
校正后总能量
-33.9607
eV
原始总能量
-33.2584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0626
eV
费米能级态密度
7.1230
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6194_spg38

分解产物

AcAg Ac2O3 Ac

计算时间

2025-04-11 11:52:39

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: agm096625217).

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 agm096625217
data_agm096625217
_cell_length_a     4.30460
_cell_length_b     5.33486
_cell_length_c     10.27568
_cell_angle_alpha  91.24921
_cell_angle_beta   77.94156
_cell_angle_gamma  89.97538
_cell_volume       230.71050
_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
  Ac1 Ac 0.44026 0.68804 0.90418 1.00000
  Ac2 Ac 0.22953 0.69011 0.32810 1.00000
  Ac3 Ac 0.61360 0.17372 0.55856 1.00000
  Ac4 Ac 0.82707 0.14673 0.13242 1.00000
  Ag1 Ag 0.98829 0.18971 0.80847 1.00000
  Ag2 Ag 0.06537 0.68100 0.65303 1.00000
  O1 O 0.33588 0.93068 0.11522 1.00000
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