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Ca3Fe2Ir7

Alexandria ALEX

Alex-ID: agm024446709 · 空间群: R-3m (#166)

基础信息

化学式
Ca3Fe2Ir7
Alex-ID
agm024446709
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
210.14
ų
晶胞参数 a
8.9034
Å
晶胞参数 b
8.9034
Å
晶胞参数 c
8.9034
Å
α 角
35.26
°
β 角
35.26
°
γ 角
35.26
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Fe2Ir7
Ca
3.00 · 25.0%
Fe
2.00 · 16.7%
Ir
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
-0.3061
eV/atom
校正后总能量
-88.6321
eV
原始总能量
-88.6321
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
12.4530
总磁矩
7.0846
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

FeIr Fe4Ir CaIr2

计算时间

2025-05-15 16:28:41

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: agm024446709).

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 agm024446709
data_agm024446709
_cell_length_a     8.90337
_cell_length_b     8.90337
_cell_length_c     8.90337
_cell_angle_alpha  35.26301
_cell_angle_beta   35.26301
_cell_angle_gamma  35.26301
_cell_volume       210.13675
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.14012 0.14012 0.14012 1.00000
  Ca3 Ca 0.85988 0.85988 0.85988 1.00000
  Fe1 Fe 0.33547 0.33547 0.33547 1.00000
  Fe2 Fe 0.66453 0.66453 0.66453 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07490 0.58312 0.58312 1.00000
  Ir3 Ir 0.58312 0.58312 0.07490 1.00000
  Ir4 Ir 0.58312 0.07490 0.58312 1.00000
  Ir5 Ir 0.92510 0.41688 0.41688 1.00000
  Ir6 Ir 0.41688 0.92510 0.41688 1.00000
  Ir7 Ir 0.41688 0.41688 0.92510 1.00000
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