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AcSbPdO6

Alexandria ALEX

Alex-ID: agm068234792 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
AcSbPdO6
Alex-ID
agm068234792
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
266.71
ų
晶胞参数 a
5.3285
Å
晶胞参数 b
5.3285
Å
晶胞参数 c
10.8465
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcSbPdO6
Ac
2.00 · 11.1%
Sb
2.00 · 11.1%
Pd
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2088
eV/atom
校正后总能量
-126.1042
eV
原始总能量
-117.6767
eV

电子结构

间接带隙
1.7255
eV
直接带隙
1.7255
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_119_spg163

分解产物

AcSbPdO6

计算时间

2024-10-01 14:10:33.333936

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: agm068234792).

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 agm068234792
data_agm068234792
_cell_length_a     5.32852
_cell_length_b     5.32852
_cell_length_c     10.84648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.70607
_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
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.25000 1.00000
  Sb2 Sb 0.33333 0.66667 0.75000 1.00000
  Pd1 Pd 0.33333 0.66667 0.25000 1.00000
  Pd2 Pd 0.66667 0.33333 0.75000 1.00000
  O1 O 0.63040 0.62814 0.14608 1.00000
  O2 O 0.99774 0.36960 0.14608 1.00000
  O3 O 0.36960 0.99774 0.64608 1.00000
  O4 O 0.00226 0.63040 0.85392 1.00000
  O5 O 0.37186 0.36960 0.35392 1.00000
  O6 O 0.99774 0.62814 0.35392 1.00000
  O7 O 0.62814 0.99774 0.85392 1.00000
  O8 O 0.63040 0.00226 0.35392 1.00000
  O9 O 0.00226 0.37186 0.64608 1.00000
  O10 O 0.37186 0.00226 0.14608 1.00000
  O11 O 0.62814 0.63040 0.64608 1.00000
  O12 O 0.36960 0.37186 0.85392 1.00000
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