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CaFeIr

Alexandria ALEX

Alex-ID: agm005691632 · Space group: Imma (#74)

Basic Information

Formula
CaFeIr
Alex-ID
agm005691632
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.76
ų
Cell a
5.2531
Å
Cell b
5.2531
Å
Cell c
5.2531
Å
α angle
91.76
°
β angle
116.64
°
γ angle
121.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeIr
Ca
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-39.9406
eV
Raw total energy
-39.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.5275
Total magnetisation
4.9622
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ca3Ir Fe CaIr2

Computed at

2023-06-17 01:36:40.422635

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691632).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005691632
data_agm005691632
_cell_length_a     5.25314
_cell_length_b     5.25314
_cell_length_c     5.25314
_cell_angle_alpha  91.76020
_cell_angle_beta   116.63822
_cell_angle_gamma  121.39453
_cell_volume       103.75937
_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 0.25000 0.12694 0.37694 1.00000
  Ca2 Ca 0.75000 0.87306 0.62306 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
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