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AcTa2CuO8

Alexandria ALEX

Alex-ID: agm004900616 · 空间群: C2/m (#12)

基础信息

化学式
AcTa2CuO8
Alex-ID
agm004900616
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
168.60
ų
晶胞参数 a
5.1307
Å
晶胞参数 b
5.1286
Å
晶胞参数 c
6.4804
Å
α 角
89.08
°
β 角
89.08
°
γ 角
81.47
°

组成

元素组成(原子分数)
组成信息
化学式
AcTa2CuO8
Ac
1.00 · 8.3%
Ta
2.00 · 16.7%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2015
eV/atom
形成能
-2.8154
eV/atom
校正后总能量
-105.4245
eV
原始总能量
-99.8062
eV

电子结构

间接带隙
0.1597
eV
直接带隙
0.3869
eV
费米能级态密度
0.8748
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

Cu5O6 CuO5 AcTa3O9 AcTaO4

计算时间

2023-01-06 08:09:44.945923

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: agm004900616).

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 agm004900616
data_agm004900616
_cell_length_a     5.13070
_cell_length_b     5.12856
_cell_length_c     6.48038
_cell_angle_alpha  89.07672
_cell_angle_beta   89.07803
_cell_angle_gamma  81.47462
_cell_volume       168.59661
_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
  Ta1 Ta 0.47717 0.47710 0.77004 1.00000
  Ta2 Ta 0.52283 0.52290 0.22996 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19850 0.78640 0.20181 1.00000
  O2 O 0.66885 0.66951 0.99681 1.00000
  O3 O 0.78695 0.19902 0.20179 1.00000
  O4 O 0.80150 0.21360 0.79819 1.00000
  O5 O 0.33115 0.33049 0.00319 1.00000
  O6 O 0.21305 0.80098 0.79821 1.00000
  O7 O 0.66207 0.66254 0.48054 1.00000
  O8 O 0.33793 0.33746 0.51946 1.00000
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