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Ac(CO3)2

Alexandria ALEX

Alex-ID: agm005653707 · 空间群: C2/c (#15)

基础信息

化学式
Ac(CO3)2
Alex-ID
agm005653707
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
252.69
ų
晶胞参数 a
7.3096
Å
晶胞参数 b
6.7755
Å
晶胞参数 c
6.7755
Å
α 角
70.69
°
β 角
60.55
°
γ 角
60.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ac(CO3)2
Ac
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4002
eV/atom
校正后总能量
-147.8137
eV
原始总能量
-139.3863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0519
eV
费米能级态密度
7.0835
总磁矩
2.0371
μB

其他信息

原型 ID

AB2C6_773_spg15

分解产物

Ac(CO3)2

计算时间

2023-07-06 14:55:21.323589

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: agm005653707).

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 agm005653707
data_agm005653707
_cell_length_a     7.30963
_cell_length_b     6.77553
_cell_length_c     6.77554
_cell_angle_alpha  70.69389
_cell_angle_beta   60.54875
_cell_angle_gamma  60.54876
_cell_volume       252.69165
_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 0.25000 0.18831 0.81169 1.00000
  Ac2 Ac 0.75000 0.81169 0.18831 1.00000
  C1 C 0.35954 0.67160 0.78244 1.00000
  C2 C 0.14046 0.21756 0.32840 1.00000
  C3 C 0.64046 0.32840 0.21756 1.00000
  C4 C 0.85954 0.78244 0.67160 1.00000
  O1 O 0.48135 0.77619 0.61509 1.00000
  O2 O 0.01865 0.38491 0.22381 1.00000
  O3 O 0.51865 0.22381 0.38491 1.00000
  O4 O 0.98135 0.61509 0.77619 1.00000
  O5 O 0.91796 0.79198 0.45925 1.00000
  O6 O 0.58204 0.54075 0.20802 1.00000
  O7 O 0.08204 0.20802 0.54075 1.00000
  O8 O 0.41796 0.45925 0.79198 1.00000
  O9 O 0.18002 0.79108 0.94140 1.00000
  O10 O 0.31998 0.05860 0.20892 1.00000
  O11 O 0.81998 0.20892 0.05860 1.00000
  O12 O 0.68002 0.94140 0.79108 1.00000
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