导航

HEAS Data Platform · 材料科学计算数据库

Y3Zr7Ir4

Alexandria ALEX

Alex-ID: agm005697407 · 空间群: C2/m (#12)

基础信息

化学式
Y3Zr7Ir4
Alex-ID
agm005697407
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
317.09
ų
晶胞参数 a
4.5145
Å
晶胞参数 b
8.7132
Å
晶胞参数 c
9.0104
Å
α 角
70.31
°
β 角
75.49
°
γ 角
74.99
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Zr7Ir4
Y
3.00 · 21.4%
Zr
7.00 · 50.0%
Ir
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0721
eV/atom
形成能
-0.5605
eV/atom
校正后总能量
-122.5172
eV
原始总能量
-122.5172
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
13.8534
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Zr3Ir YZrIr Zr

计算时间

2023-06-29 18:08:34.867007

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: agm005697407).

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 agm005697407
data_agm005697407
_cell_length_a     4.51449
_cell_length_b     8.71322
_cell_length_c     9.01039
_cell_angle_alpha  70.31433
_cell_angle_beta   75.49196
_cell_angle_gamma  74.98571
_cell_volume       317.08757
_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 0.31102 0.18722 0.19074 1.00000
  Y2 Y 0.68898 0.81278 0.80926 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.30907 0.84621 0.53566 1.00000
  Zr2 Zr 0.49400 0.21973 0.79228 1.00000
  Zr3 Zr 0.83814 0.40155 0.92217 1.00000
  Zr4 Zr 0.69093 0.15379 0.46434 1.00000
  Zr5 Zr 0.16186 0.59845 0.07783 1.00000
  Zr6 Zr 0.00000 0.00000 0.00000 1.00000
  Zr7 Zr 0.50600 0.78027 0.20772 1.00000
  Ir1 Ir 0.66739 0.44880 0.21642 1.00000
  Ir2 Ir 0.33261 0.55120 0.78358 1.00000
  Ir3 Ir 0.88790 0.87928 0.34493 1.00000
  Ir4 Ir 0.11210 0.12072 0.65507 1.00000
获取直接链接