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Ca2Zn12Ir5

Alexandria ALEX

Alex-ID: agm005679526 · 空间群: R-3m (#166)

基础信息

化学式
Ca2Zn12Ir5
Alex-ID
agm005679526
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
313.06
ų
晶胞参数 a
6.8393
Å
晶胞参数 b
6.8393
Å
晶胞参数 c
6.8393
Å
α 角
82.86
°
β 角
82.86
°
γ 角
82.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Zn12Ir5
Ca
2.00 · 10.5%
Zn
12.00 · 63.2%
Ir
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.2383
eV/atom
校正后总能量
-68.1763
eV
原始总能量
-68.1762
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
15.8681
总磁矩
0.0009
μB

其他信息

原型 ID

A2B5C12_274_spg166

分解产物

Ca(Zn2Ir)4 Zn41Ir8 Ca2Zn3Ir

计算时间

2023-06-23 02:10:42.182383

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: agm005679526).

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 agm005679526
data_agm005679526
_cell_length_a     6.83935
_cell_length_b     6.83935
_cell_length_c     6.83935
_cell_angle_alpha  82.86439
_cell_angle_beta   82.86439
_cell_angle_gamma  82.86438
_cell_volume       313.05686
_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 0.67262 0.67262 0.67262 1.00000
  Ca2 Ca 0.32738 0.32738 0.32738 1.00000
  Zn1 Zn 0.29143 0.70857 0.00000 1.00000
  Zn2 Zn 0.70857 1.00000 0.29143 1.00000
  Zn3 Zn 0.00000 0.29143 0.70857 1.00000
  Zn4 Zn 0.70857 0.29143 1.00000 1.00000
  Zn5 Zn 0.29143 0.00000 0.70857 1.00000
  Zn6 Zn 1.00000 0.70857 0.29143 1.00000
  Zn7 Zn 0.34837 0.34837 0.85364 1.00000
  Zn8 Zn 0.34837 0.85364 0.34837 1.00000
  Zn9 Zn 0.85364 0.34837 0.34837 1.00000
  Zn10 Zn 0.65163 0.14636 0.65163 1.00000
  Zn11 Zn 0.65163 0.65163 0.14636 1.00000
  Zn12 Zn 0.14636 0.65163 0.65163 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.90316 0.90316 0.90316 1.00000
  Ir5 Ir 0.09684 0.09684 0.09684 1.00000
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