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FeReAg2

Alexandria ALEX

Alex-ID: agm002829385 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
FeReAg2
Alex-ID
agm002829385
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.91
ų
Cell a
7.2487
Å
Cell b
7.2487
Å
Cell c
5.7074
Å
α angle
50.58
°
β angle
50.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeReAg2
Re
2.00 · 25.0%
Fe
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4551
eV/atom
Formation energy
1.4369
eV/atom
Corrected total energy
-41.7311
eV
Raw total energy
-41.7311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.2315
Total magnetisation
0.1484
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Fe7Re6 Re Ag

Computed at

2016-01-11 22:18:53

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: agm002829385).

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 agm002829385
data_agm002829385
_cell_length_a     7.24871
_cell_length_b     7.24871
_cell_length_c     5.70740
_cell_angle_alpha  50.57798
_cell_angle_beta   50.57798
_cell_angle_gamma  90.00000
_cell_volume       131.90993
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.60076 0.12500 0.25000 1.00000
  Ag2 Ag 0.14924 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.39924 0.75000 1.00000
  Ag4 Ag 0.87500 0.85076 0.75000 1.00000
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