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CaFe2Au

Alexandria ALEX

Alex-ID: agm002811505 · Space group: I-42d (#122)

Basic Information

Formula
CaFe2Au
Alex-ID
agm002811505
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
172.21
ų
Cell a
4.2780
Å
Cell b
4.2780
Å
Cell c
9.8837
Å
α angle
77.50
°
β angle
77.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2Au
Ca
2.00 · 25.0%
Au
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7585
eV/atom
Formation energy
0.3533
eV/atom
Corrected total energy
-41.5832
eV
Raw total energy
-41.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.4083
Total magnetisation
10.3557
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe CaAu

Computed at

2017-01-20 01:55:07

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: agm002811505).

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 agm002811505
data_agm002811505
_cell_length_a     4.27802
_cell_length_b     4.27802
_cell_length_c     9.88374
_cell_angle_alpha  77.50132
_cell_angle_beta   77.50132
_cell_angle_gamma  90.00000
_cell_volume       172.20652
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.79147 0.12500 0.25000 1.00000
  Fe2 Fe 0.95853 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.20853 0.75000 1.00000
  Fe4 Fe 0.87500 0.04147 0.75000 1.00000
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