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Ca4SbIr

Alexandria ALEX

Alex-ID: agm005808632 · 空间群: C2/c (#15)

基础信息

化学式
Ca4SbIr
Alex-ID
agm005808632
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
362.78
ų
晶胞参数 a
6.3004
Å
晶胞参数 b
8.3719
Å
晶胞参数 c
8.3719
Å
α 角
112.14
°
β 角
104.94
°
γ 角
104.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4SbIr
Ca
8.00 · 66.7%
Sb
2.00 · 16.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-0.5979
eV/atom
校正后总能量
-49.1580
eV
原始总能量
-49.1580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0427
eV
费米能级态密度
5.5548
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_167_spg15

分解产物

Ca5Sb3 Ca3Ir CaIr2

计算时间

2023-07-27 08:48:27.240580

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: agm005808632).

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 agm005808632
data_agm005808632
_cell_length_a     6.30037
_cell_length_b     8.37193
_cell_length_c     8.37192
_cell_angle_alpha  112.14053
_cell_angle_beta   104.94001
_cell_angle_gamma  104.94000
_cell_volume       362.78323
_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 0.81156 0.65780 0.78145 1.00000
  Ca2 Ca 0.07546 0.94635 0.28190 1.00000
  Ca3 Ca 0.68844 0.21855 0.34220 1.00000
  Ca4 Ca 0.42454 0.71810 0.05365 1.00000
  Ca5 Ca 0.57546 0.28190 0.94635 1.00000
  Ca6 Ca 0.31156 0.78145 0.65780 1.00000
  Ca7 Ca 0.92454 0.05365 0.71810 1.00000
  Ca8 Ca 0.18844 0.34220 0.21855 1.00000
  Sb1 Sb 0.75000 0.63501 0.36499 1.00000
  Sb2 Sb 0.25000 0.36499 0.63501 1.00000
  Ir1 Ir 0.25000 0.99898 0.00102 1.00000
  Ir2 Ir 0.75000 0.00102 0.99898 1.00000
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