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BaY6CoI12

Alexandria ALEX

Alex-ID: agm022166273 · 空间群: R-3 (#148)

基础信息

化学式
BaY6CoI12
Alex-ID
agm022166273
元素数
4
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
818.39
ų
晶胞参数 a
9.8104
Å
晶胞参数 b
9.8104
Å
晶胞参数 c
9.8104
Å
α 角
105.39
°
β 角
105.39
°
γ 角
105.39
°

组成

元素组成(原子分数)
组成信息
化学式
BaY6CoI12
Ba
1.00 · 5.0%
Y
6.00 · 30.0%
Co
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-1.2754
eV/atom
校正后总能量
-91.9349
eV
原始总能量
-91.9349
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
10.0668
总磁矩
1.1218
μB

其他信息

原型 ID

ABC6D12_1_spg148

分解产物

Y7CoI12 Y12Co2I17 Y2Co2I BaI2

计算时间

2024-08-25 21:20:14.442989

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: agm022166273).

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 agm022166273
data_agm022166273
_cell_length_a     9.81037
_cell_length_b     9.81037
_cell_length_c     9.81037
_cell_angle_alpha  105.39117
_cell_angle_beta   105.39117
_cell_angle_gamma  105.39117
_cell_volume       818.38792
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.28408 0.08668 0.01304 1.00000
  Y2 Y 0.98696 0.71592 0.91332 1.00000
  Y3 Y 0.71592 0.91332 0.98696 1.00000
  Y4 Y 0.91332 0.98696 0.71592 1.00000
  Y5 Y 0.08668 0.01304 0.28408 1.00000
  Y6 Y 0.01304 0.28408 0.08668 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  I1 I 0.88171 0.64667 0.56484 1.00000
  I2 I 0.92411 0.32574 0.77749 1.00000
  I3 I 0.32574 0.77749 0.92411 1.00000
  I4 I 0.77749 0.92411 0.32574 1.00000
  I5 I 0.35333 0.43516 0.11829 1.00000
  I6 I 0.56484 0.88171 0.64667 1.00000
  I7 I 0.22251 0.07589 0.67426 1.00000
  I8 I 0.67426 0.22251 0.07589 1.00000
  I9 I 0.07589 0.67426 0.22251 1.00000
  I10 I 0.43516 0.11829 0.35333 1.00000
  I11 I 0.11829 0.35333 0.43516 1.00000
  I12 I 0.64667 0.56484 0.88171 1.00000
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