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YIn(BC)6

Alexandria ALEX

Alex-ID: agm006238317 · 空间群: Pm-3 (#200)

Alexandria Database API

基础信息

化学式
YIn(BC)6
Alex-ID
agm006238317
元素数
4
位点数
14
空间群
Pm-3 (#200)
晶系
cubic
体积
113.71
ų
晶胞参数 a
4.8447
Å
晶胞参数 b
4.8447
Å
晶胞参数 c
4.8447
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
YIn(BC)6
Y
1.00 · 7.1%
C
6.00 · 42.9%
B
6.00 · 42.9%
In
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.5687
eV/atom
形成能
0.3411
eV/atom
校正后总能量
-99.8646
eV
原始总能量
-99.8646
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
4.8767
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC6D6_47_spg148

分解产物

YB4 C In B4C

计算时间

2023-12-20 02:05:53

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: agm006238317).

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 agm006238317
data_agm006238317
_cell_length_a     4.84472
_cell_length_b     4.84472
_cell_length_c     4.84472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.71183
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  C1 C 0.24386 0.00000 0.50000 1.00000
  C2 C 0.75614 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.24386 1.00000
  C4 C 0.00000 0.50000 0.75614 1.00000
  C5 C 0.50000 0.24386 0.00000 1.00000
  C6 C 0.50000 0.75614 0.00000 1.00000
  B1 B 0.25538 0.50000 0.00000 1.00000
  B2 B 0.74462 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.25538 1.00000
  B4 B 0.50000 0.00000 0.74462 1.00000
  B5 B 0.00000 0.25538 0.50000 1.00000
  B6 B 0.00000 0.74462 0.50000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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