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ThCr2O6

Alexandria ALEX

Alex-ID: agm002174657 · 空间群: C2/m (#12)

基础信息

化学式
ThCr2O6
Alex-ID
agm002174657
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
115.67
ų
晶胞参数 a
3.9672
Å
晶胞参数 b
5.2088
Å
晶胞参数 c
6.5462
Å
α 角
70.85
°
β 角
72.36
°
γ 角
67.61
°

组成

元素组成(原子分数)
组成信息
化学式
ThCr2O6
Cr
2.00 · 22.2%
O
6.00 · 66.7%
Th
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0788
eV/atom
形成能
-2.7397
eV/atom
校正后总能量
-81.0759
eV
原始总能量
-72.8362
eV

电子结构

间接带隙
0.4110
eV
直接带隙
0.4210
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C6_13_spg12

分解产物

CrO2 ThO2

计算时间

2018-06-08 21:40:18

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: agm002174657).

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 agm002174657
data_agm002174657
_cell_length_a     3.96718
_cell_length_b     5.20878
_cell_length_c     6.54616
_cell_angle_alpha  70.84733
_cell_angle_beta   72.35920
_cell_angle_gamma  67.60809
_cell_volume       115.66705
_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 0.18100 0.23170 0.40618 1.00000
  Cr2 Cr 0.81900 0.76830 0.59382 1.00000
  O1 O 0.71964 0.14881 0.41184 1.00000
  O2 O 0.28036 0.85119 0.58816 1.00000
  O3 O 0.34257 0.19427 0.12053 1.00000
  O4 O 0.97681 0.35796 0.68838 1.00000
  O5 O 0.02319 0.64204 0.31162 1.00000
  O6 O 0.65743 0.80573 0.87947 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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