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AcCr2RuO8

Alexandria ALEX

Alex-ID: agm004884445 · 空间群: C2/m (#12)

基础信息

化学式
AcCr2RuO8
Alex-ID
agm004884445
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
178.59
ų
晶胞参数 a
5.1407
Å
晶胞参数 b
5.1407
Å
晶胞参数 c
7.3117
Å
α 角
88.59
°
β 角
88.60
°
γ 角
67.62
°

组成

元素组成(原子分数)
组成信息
化学式
AcCr2RuO8
Ac
1.00 · 8.3%
Cr
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1501
eV/atom
形成能
-2.1417
eV/atom
校正后总能量
-97.9966
eV
原始总能量
-88.3523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0328
eV
费米能级态密度
3.7661
总磁矩
0.9723
μB

其他信息

原型 ID

ABC2D8_293_spg12

分解产物

AcCrO4 CrRuO4

计算时间

2023-01-06 06:35:28.158213

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: agm004884445).

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 agm004884445
data_agm004884445
_cell_length_a     5.14071
_cell_length_b     5.14073
_cell_length_c     7.31173
_cell_angle_alpha  88.59339
_cell_angle_beta   88.59712
_cell_angle_gamma  67.61790
_cell_volume       178.59270
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.36825 0.36820 0.78393 1.00000
  Cr2 Cr 0.63175 0.63180 0.21607 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25305 0.77885 0.20245 1.00000
  O2 O 0.77789 0.77802 0.04510 1.00000
  O3 O 0.77903 0.25307 0.20246 1.00000
  O4 O 0.74695 0.22115 0.79755 1.00000
  O5 O 0.22211 0.22198 0.95490 1.00000
  O6 O 0.22097 0.74693 0.79754 1.00000
  O7 O 0.70679 0.70672 0.43205 1.00000
  O8 O 0.29321 0.29328 0.56795 1.00000
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