导航

HEAS Data Platform · 材料科学计算数据库

Fe3Co3Ir2

Alexandria ALEX

Alex-ID: agm009351097 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Fe3Co3Ir2
Alex-ID
agm009351097
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
190.02
ų
晶胞参数 a
4.1154
Å
晶胞参数 b
4.4476
Å
晶胞参数 c
10.3818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Fe3Co3Ir2
Fe
6.00 · 37.5%
Co
6.00 · 37.5%
Ir
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0551
eV/atom
形成能
0.0093
eV/atom
校正后总能量
-128.8146
eV
原始总能量
-128.8146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
19.8143
总磁矩
6.0172
μB

其他信息

原型 ID

A2B3C3_1734_spg59

分解产物

FeCo Fe3Ir8 Co

计算时间

2024-05-03 20:07:43.504659

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: agm009351097).

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 agm009351097
data_agm009351097
_cell_length_a     4.11537
_cell_length_b     4.44759
_cell_length_c     10.38185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.02387
_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
  Fe1 Fe 0.50000 0.33439 0.25188 1.00000
  Fe2 Fe 0.00000 0.66561 0.75188 1.00000
  Fe3 Fe 0.50000 0.33439 0.74812 1.00000
  Fe4 Fe 0.00000 0.66561 0.24812 1.00000
  Fe5 Fe 0.00000 0.66135 0.50000 1.00000
  Fe6 Fe 0.50000 0.33865 0.00000 1.00000
  Co1 Co 0.00000 0.17607 0.37806 1.00000
  Co2 Co 0.50000 0.82393 0.87806 1.00000
  Co3 Co 0.00000 0.17607 0.62194 1.00000
  Co4 Co 0.50000 0.82393 0.12194 1.00000
  Co5 Co 0.50000 0.33074 0.50000 1.00000
  Co6 Co 0.00000 0.66926 0.00000 1.00000
  Ir1 Ir 0.00000 0.16497 0.87071 1.00000
  Ir2 Ir 0.50000 0.83503 0.37071 1.00000
  Ir3 Ir 0.00000 0.16497 0.12929 1.00000
  Ir4 Ir 0.50000 0.83503 0.62929 1.00000
获取直接链接