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Y4As3O

Alexandria ALEX

Alex-ID: agm003555552 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Y4As3O
Alex-ID
agm003555552
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
376.16
ų
晶胞参数 a
5.7751
Å
晶胞参数 b
5.7732
Å
晶胞参数 c
11.2823
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
Y4As3O
Y
8.00 · 50.0%
As
6.00 · 37.5%
O
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1190
eV/atom
形成能
-1.8774
eV/atom
校正后总能量
-119.5558
eV
原始总能量
-118.1512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0345
eV
费米能级态密度
5.3139
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_376_spg31

分解产物

Y2O3 YAs Y

计算时间

2022-03-22 21:53:36.077398

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: agm003555552).

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 agm003555552
data_agm003555552
_cell_length_a     5.77512
_cell_length_b     5.77323
_cell_length_c     11.28229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.16395
_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 0.06254 0.81861 0.00000 1.00000
  Y2 Y 0.63175 0.25251 0.00000 1.00000
  Y3 Y 0.06279 0.24796 0.24677 1.00000
  Y4 Y 0.56279 0.75204 0.25323 1.00000
  Y5 Y 0.13175 0.74749 0.50000 1.00000
  Y6 Y 0.56254 0.18139 0.50000 1.00000
  Y7 Y 0.56279 0.75204 0.74677 1.00000
  Y8 Y 0.06279 0.24796 0.75323 1.00000
  As1 As 0.56323 0.75252 0.00000 1.00000
  As2 As 0.06311 0.74742 0.24988 1.00000
  As3 As 0.56311 0.25258 0.25012 1.00000
  As4 As 0.06323 0.24748 0.50000 1.00000
  As5 As 0.56311 0.25258 0.74988 1.00000
  As6 As 0.06311 0.74742 0.75012 1.00000
  O1 O 0.00595 0.19303 0.00000 1.00000
  O2 O 0.50595 0.80697 0.50000 1.00000
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