导航

HEAS Data Platform · 材料科学计算数据库

Ac8SbPb5

Alexandria ALEX

Alex-ID: agm006108293 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Ac8SbPb5
Alex-ID
agm006108293
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
541.30
ų
晶胞参数 a
8.8924
Å
晶胞参数 b
8.8924
Å
晶胞参数 c
8.8924
Å
α 角
109.43
°
β 角
109.55
°
γ 角
109.43
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8SbPb5
Ac
8.00 · 57.1%
Sb
1.00 · 7.1%
Pb
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.6320
eV/atom
校正后总能量
-64.3797
eV
原始总能量
-64.3797
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
8.0737
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

Ac5Pb3 Ac4Pb3 AcSb

计算时间

2023-08-11 06:46:09.468374

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: agm006108293).

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 agm006108293
data_agm006108293
_cell_length_a     8.89244
_cell_length_b     8.89244
_cell_length_c     8.89245
_cell_angle_alpha  109.43083
_cell_angle_beta   109.55204
_cell_angle_gamma  109.43083
_cell_volume       541.30368
_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 0.12423 0.74689 0.01099 1.00000
  Ac2 Ac 0.98901 0.11324 0.73590 1.00000
  Ac3 Ac 0.76268 0.25059 0.37542 1.00000
  Ac4 Ac 0.62458 0.38726 0.87517 1.00000
  Ac5 Ac 0.48791 0.61274 0.23732 1.00000
  Ac6 Ac 0.62265 0.88676 0.87577 1.00000
  Ac7 Ac 0.26410 0.25311 0.37734 1.00000
  Ac8 Ac 0.12483 0.74941 0.51209 1.00000
  Sb1 Sb 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00024 0.37433 0.12399 1.00000
  Pb2 Pb 0.87601 0.87625 0.25034 1.00000
  Pb3 Pb 0.74966 0.62567 0.62592 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.37408 0.12375 0.99976 1.00000
获取直接链接