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Y3ReI3

Alexandria ALEX

Alex-ID: agm044996857 · 空间群: P2_1/m (#11)

基础信息

化学式
Y3ReI3
Alex-ID
agm044996857
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
473.59
ų
晶胞参数 a
9.1037
Å
晶胞参数 b
4.1671
Å
晶胞参数 c
12.5136
Å
α 角
90.00
°
β 角
93.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ReI3
Y
6.00 · 42.9%
Re
2.00 · 14.3%
I
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0386
eV/atom
形成能
-0.8439
eV/atom
校正后总能量
-84.7897
eV
原始总能量
-84.7897
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
6.5365
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_108_spg11

分解产物

Y20Re5I24 YRe2 Y

计算时间

2024-12-06 11:44:49

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: agm044996857).

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 agm044996857
data_agm044996857
_cell_length_a     9.10366
_cell_length_b     4.16714
_cell_length_c     12.51355
_cell_angle_alpha  90.00000
_cell_angle_beta   93.95745
_cell_angle_gamma  90.00000
_cell_volume       473.58536
_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 0.24454 0.25000 0.39421 1.00000
  Y2 Y 0.75546 0.75000 0.60579 1.00000
  Y3 Y 0.66637 0.25000 0.36000 1.00000
  Y4 Y 0.33363 0.75000 0.64000 1.00000
  Y5 Y 0.58699 0.25000 0.80262 1.00000
  Y6 Y 0.41301 0.75000 0.19738 1.00000
  Re1 Re 0.53167 0.25000 0.56194 1.00000
  Re2 Re 0.46833 0.75000 0.43806 1.00000
  I1 I 0.05712 0.25000 0.63525 1.00000
  I2 I 0.94288 0.75000 0.36475 1.00000
  I3 I 0.63833 0.25000 0.10667 1.00000
  I4 I 0.36167 0.75000 0.89333 1.00000
  I5 I 0.16587 0.25000 0.13975 1.00000
  I6 I 0.83413 0.75000 0.86025 1.00000
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