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Ba2Ac4Sn3O2

Alexandria ALEX

Alex-ID: agm004489321 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ba2Ac4Sn3O2
Alex-ID
agm004489321
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
378.62
ų
晶胞参数 a
5.2265
Å
晶胞参数 b
5.2265
Å
晶胞参数 c
14.3449
Å
α 角
100.50
°
β 角
100.50
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Ac4Sn3O2
Ba
2.00 · 18.2%
Ac
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-1.5436
eV/atom
校正后总能量
-59.1839
eV
原始总能量
-57.7793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
2.6144
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Ac4Sn3 Ba2Sn Ac2O3

计算时间

2022-06-18 05:58:13.800203

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: agm004489321).

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 agm004489321
data_agm004489321
_cell_length_a     5.22652
_cell_length_b     5.22652
_cell_length_c     14.34491
_cell_angle_alpha  100.49637
_cell_angle_beta   100.49637
_cell_angle_gamma  90.00000
_cell_volume       378.62466
_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
  Ba1 Ba 0.30003 0.30003 0.60007 1.00000
  Ba2 Ba 0.69997 0.69997 0.39993 1.00000
  Ac1 Ac 0.41603 0.91603 0.83206 1.00000
  Ac2 Ac 0.91603 0.41603 0.83206 1.00000
  Ac3 Ac 0.08397 0.58397 0.16794 1.00000
  Ac4 Ac 0.58397 0.08397 0.16794 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.16802 0.16802 0.33605 1.00000
  Sn3 Sn 0.83198 0.83198 0.66395 1.00000
  O1 O 0.40641 0.40641 0.81282 1.00000
  O2 O 0.59359 0.59359 0.18718 1.00000
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