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Ca3ZnIr2

Alexandria ALEX

Alex-ID: agm005676692 · 空间群: R-3c (#167)

基础信息

化学式
Ca3ZnIr2
Alex-ID
agm005676692
元素数
3
位点数
12
空间群
R-3c (#167)
晶系
trigonal
体积
296.62
ų
晶胞参数 a
6.9099
Å
晶胞参数 b
6.9099
Å
晶胞参数 c
6.9099
Å
α 角
73.72
°
β 角
73.72
°
γ 角
73.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3ZnIr2
Ca
6.00 · 50.0%
Zn
2.00 · 16.7%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-0.3216
eV/atom
校正后总能量
-53.8724
eV
原始总能量
-53.8724
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
3.4821
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_154_spg167

分解产物

Ca2ZnIr2 Ca2Zn3Ir Ca3Ir

计算时间

2023-08-07 07:05:17.266014

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: agm005676692).

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 agm005676692
data_agm005676692
_cell_length_a     6.90991
_cell_length_b     6.90991
_cell_length_c     6.90991
_cell_angle_alpha  73.71810
_cell_angle_beta   73.71810
_cell_angle_gamma  73.71810
_cell_volume       296.61610
_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
  Ca1 Ca 0.92808 0.57191 0.25001 1.00000
  Ca2 Ca 0.25001 0.92808 0.57191 1.00000
  Ca3 Ca 0.57191 0.25001 0.92808 1.00000
  Ca4 Ca 0.07192 0.42809 0.74999 1.00000
  Ca5 Ca 0.74999 0.07192 0.42809 1.00000
  Ca6 Ca 0.42809 0.74999 0.07192 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66452 0.66452 0.66452 1.00000
  Ir2 Ir 0.83547 0.83547 0.83547 1.00000
  Ir3 Ir 0.16453 0.16453 0.16453 1.00000
  Ir4 Ir 0.33548 0.33548 0.33548 1.00000
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