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AcPa4O12

Alexandria ALEX

Alex-ID: agm003589366 · 空间群: Im-3m (#229)

基础信息

化学式
AcPa4O12
Alex-ID
agm003589366
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
322.21
ų
晶胞参数 a
7.4803
Å
晶胞参数 b
7.4803
Å
晶胞参数 c
7.4803
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
AcPa4O12
Ac
1.00 · 5.9%
Pa
4.00 · 23.5%
O
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0553
eV/atom
形成能
-3.9055
eV/atom
校正后总能量
-167.9957
eV
原始总能量
-159.5682
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.2450
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_21_spg71

分解产物

AcPaO4 Pa2O5 PaO6

计算时间

2022-04-04 02:05:35.357659

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: agm003589366).

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 agm003589366
data_agm003589366
_cell_length_a     7.48031
_cell_length_b     7.48031
_cell_length_c     7.48031
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       322.20838
_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 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77275 0.23518 0.00794 1.00000
  O2 O 0.23518 0.46243 0.22725 1.00000
  O3 O 0.99206 0.22725 0.76482 1.00000
  O4 O 0.23518 0.00794 0.77275 1.00000
  O5 O 0.00794 0.77275 0.23518 1.00000
  O6 O 0.76482 0.53757 0.77275 1.00000
  O7 O 0.46243 0.22725 0.23518 1.00000
  O8 O 0.53757 0.77275 0.76482 1.00000
  O9 O 0.76482 0.99206 0.22725 1.00000
  O10 O 0.77275 0.76482 0.53757 1.00000
  O11 O 0.22725 0.23518 0.46243 1.00000
  O12 O 0.22725 0.76482 0.99206 1.00000
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