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Ac5Sb2Os

Alexandria ALEX

Alex-ID: agm046703085 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Ac5Sb2Os
Alex-ID
agm046703085
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
578.02
ų
晶胞参数 a
4.7318
Å
晶胞参数 b
9.1274
Å
晶胞参数 c
13.3835
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac5Sb2Os
Ac
10.00 · 62.5%
Sb
4.00 · 25.0%
Os
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6447
eV/atom
校正后总能量
-90.3487
eV
原始总能量
-90.3487
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
17.0371
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_1092_spg55

分解产物

Ac5Sb2Os

计算时间

2024-11-29 19:42:12.725318

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: agm046703085).

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 agm046703085
data_agm046703085
_cell_length_a     4.73182
_cell_length_b     9.12741
_cell_length_c     13.38352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.02500
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.86516 0.69830 1.00000
  Ac4 Ac 0.50000 0.13484 0.30170 1.00000
  Ac5 Ac 0.50000 0.63484 0.19830 1.00000
  Ac6 Ac 0.50000 0.36516 0.80170 1.00000
  Ac7 Ac 0.00000 0.68257 0.93454 1.00000
  Ac8 Ac 0.00000 0.31743 0.06546 1.00000
  Ac9 Ac 0.00000 0.81743 0.43454 1.00000
  Ac10 Ac 0.00000 0.18257 0.56546 1.00000
  Sb1 Sb 0.00000 0.58198 0.67378 1.00000
  Sb2 Sb 0.00000 0.41802 0.32622 1.00000
  Sb3 Sb 0.00000 0.91802 0.17378 1.00000
  Sb4 Sb 0.00000 0.08198 0.82622 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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