导航

HEAS Data Platform · 材料科学计算数据库

Y5(IrBr)2

Alexandria ALEX

Alex-ID: agm009574080 · 空间群: Cmce (#64)

基础信息

化学式
Y5(IrBr)2
Alex-ID
agm009574080
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
485.18
ų
晶胞参数 a
8.8644
Å
晶胞参数 b
8.8644
Å
晶胞参数 c
7.8321
Å
α 角
90.00
°
β 角
90.00
°
γ 角
127.97
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(IrBr)2
Y
10.00 · 55.6%
Ir
4.00 · 22.2%
Br
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
-0.9477
eV/atom
校正后总能量
-123.8240
eV
原始总能量
-123.8240
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
16.7580
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_516_spg64

分解产物

Y7Ir3 Y5IrBr9 Y5Ir3

计算时间

2024-03-23 11:32:06.286242

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: agm009574080).

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 agm009574080
data_agm009574080
_cell_length_a     8.86440
_cell_length_b     8.86440
_cell_length_c     7.83209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.96732
_cell_volume       485.17851
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.73420 0.95567 0.15356 1.00000
  Y4 Y 0.04433 0.26580 0.84644 1.00000
  Y5 Y 0.54433 0.76580 0.65356 1.00000
  Y6 Y 0.23420 0.45567 0.34644 1.00000
  Y7 Y 0.26580 0.04433 0.84644 1.00000
  Y8 Y 0.95567 0.73420 0.15356 1.00000
  Y9 Y 0.45567 0.23420 0.34644 1.00000
  Y10 Y 0.76580 0.54433 0.65356 1.00000
  Ir1 Ir 0.64338 0.64338 0.35672 1.00000
  Ir2 Ir 0.35662 0.35662 0.64328 1.00000
  Ir3 Ir 0.85662 0.85662 0.85672 1.00000
  Ir4 Ir 0.14338 0.14338 0.14328 1.00000
  Br1 Br 0.28051 0.71949 0.00000 1.00000
  Br2 Br 0.78051 0.21949 0.50000 1.00000
  Br3 Br 0.71949 0.28051 0.00000 1.00000
  Br4 Br 0.21949 0.78051 0.50000 1.00000
获取直接链接