导航

HEAS Data Platform · 材料科学计算数据库

Zn3Ir

Alexandria ALEX

Alex-ID: agm003220719 · 空间群: Pnma (#62)

基础信息

化学式
Zn3Ir
Alex-ID
agm003220719
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
239.17
ų
晶胞参数 a
5.7068
Å
晶胞参数 b
8.1412
Å
晶胞参数 c
5.1479
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
Zn3Ir
Ir
4.00 · 25.0%
Zn
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0732
eV/atom
形成能
-0.1436
eV/atom
校正后总能量
-53.0806
eV
原始总能量
-53.0806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
6.4643
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_300_spg127

分解产物

Zn41Ir8 Zn2Ir

计算时间

2021-12-06 23:00:05.233916

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: agm003220719).

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 agm003220719
data_agm003220719
_cell_length_a     5.70677
_cell_length_b     8.14118
_cell_length_c     5.14785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.16841
_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
  Ir1 Ir 0.09122 0.75000 0.66131 1.00000
  Ir2 Ir 0.40878 0.25000 0.16131 1.00000
  Ir3 Ir 0.59122 0.75000 0.83869 1.00000
  Ir4 Ir 0.90878 0.25000 0.33869 1.00000
  Zn1 Zn 0.04782 0.25000 0.83544 1.00000
  Zn2 Zn 0.22415 0.02784 0.45595 1.00000
  Zn3 Zn 0.22415 0.47216 0.45595 1.00000
  Zn4 Zn 0.27585 0.52784 0.95595 1.00000
  Zn5 Zn 0.27585 0.97216 0.95595 1.00000
  Zn6 Zn 0.45218 0.75000 0.33544 1.00000
  Zn7 Zn 0.54782 0.25000 0.66456 1.00000
  Zn8 Zn 0.72415 0.02784 0.04405 1.00000
  Zn9 Zn 0.72415 0.47216 0.04405 1.00000
  Zn10 Zn 0.77585 0.52784 0.54405 1.00000
  Zn11 Zn 0.77585 0.97216 0.54405 1.00000
  Zn12 Zn 0.95218 0.75000 0.16456 1.00000
获取直接链接