导航

HEAS Data Platform · 材料科学计算数据库

Zr3Sn8Ir3

Alexandria ALEX

Alex-ID: agm008355205 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Zr3Sn8Ir3
Alex-ID
agm008355205
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
329.20
ų
晶胞参数 a
9.1264
Å
晶胞参数 b
9.1264
Å
晶胞参数 c
9.1264
Å
α 角
153.43
°
β 角
87.56
°
γ 角
98.52
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Sn8Ir3
Zr
3.00 · 21.4%
Sn
8.00 · 57.1%
Ir
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.2912
eV/atom
形成能
-0.1899
eV/atom
校正后总能量
-86.9085
eV
原始总能量
-86.9085
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
9.1989
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_112_spg12

分解产物

ZrSn2 Sn4Ir ZrSnIr

计算时间

2024-03-19 19:29:00

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: agm008355205).

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 agm008355205
data_agm008355205
_cell_length_a     9.12641
_cell_length_b     9.12641
_cell_length_c     9.12641
_cell_angle_alpha  153.43227
_cell_angle_beta   87.55651
_cell_angle_gamma  98.52423
_cell_volume       329.20156
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.83814 0.83814 0.00000 1.00000
  Zr3 Zr 0.16186 0.16186 0.00000 1.00000
  Sn1 Sn 0.94031 0.63301 0.30730 1.00000
  Sn2 Sn 0.05969 0.36699 0.69270 1.00000
  Sn3 Sn 0.32572 0.63301 0.69270 1.00000
  Sn4 Sn 0.67428 0.36699 0.30730 1.00000
  Sn5 Sn 0.24505 0.86416 0.38089 1.00000
  Sn6 Sn 0.75495 0.13584 0.61911 1.00000
  Sn7 Sn 0.48327 0.86416 0.61911 1.00000
  Sn8 Sn 0.51673 0.13584 0.38089 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.14640 0.00000 0.14640 1.00000
  Ir3 Ir 0.85360 0.00000 0.85360 1.00000
获取直接链接