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Y4IrOs

Alexandria ALEX

Alex-ID: agm005804018 · 空间群: C2/c (#15)

基础信息

化学式
Y4IrOs
Alex-ID
agm005804018
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
305.45
ų
晶胞参数 a
6.3150
Å
晶胞参数 b
7.5703
Å
晶胞参数 c
7.8933
Å
α 角
114.39
°
β 角
108.67
°
γ 角
99.59
°

组成

元素组成(原子分数)
组成信息
化学式
Y4IrOs
Y
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0160
eV/atom
形成能
-0.4688
eV/atom
校正后总能量
-97.5117
eV
原始总能量
-97.5117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
9.1669
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2364_spg15

分解产物

Y7Ir3 Y5Os2 YOs2

计算时间

2023-07-31 15:03:27.292178

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: agm005804018).

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 agm005804018
data_agm005804018
_cell_length_a     6.31505
_cell_length_b     7.57030
_cell_length_c     7.89325
_cell_angle_alpha  114.38906
_cell_angle_beta   108.67355
_cell_angle_gamma  99.58549
_cell_volume       305.44871
_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 0.00755 0.24200 0.87563 1.00000
  Y2 Y 0.79033 0.69482 0.64768 1.00000
  Y3 Y 0.36808 0.63363 0.87563 1.00000
  Y4 Y 0.35735 0.95287 0.64768 1.00000
  Y5 Y 0.64265 0.04713 0.35232 1.00000
  Y6 Y 0.63192 0.36637 0.12437 1.00000
  Y7 Y 0.20967 0.30518 0.35232 1.00000
  Y8 Y 0.99245 0.75800 0.12437 1.00000
  Ir1 Ir 0.38574 0.63574 0.27148 1.00000
  Ir2 Ir 0.61426 0.36426 0.72852 1.00000
  Os1 Os 0.24961 0.99961 0.99922 1.00000
  Os2 Os 0.75039 0.00039 0.00078 1.00000
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