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FeAg2C

Alexandria ALEX

Alex-ID: agm002805347 · Space group: I-42d (#122)

Basic Information

Formula
FeAg2C
Alex-ID
agm002805347
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.63
ų
Cell a
3.6089
Å
Cell b
3.6089
Å
Cell c
9.6811
Å
α angle
79.26
°
β angle
79.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAg2C
C
2.00 · 25.0%
Fe
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5309
eV/atom
Formation energy
1.5309
eV/atom
Corrected total energy
-34.5311
eV
Raw total energy
-34.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2418
Total magnetisation
6.3083
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe Ag C

Computed at

2016-01-11 16:06:09

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: agm002805347).

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 agm002805347
data_agm002805347
_cell_length_a     3.60888
_cell_length_b     3.60888
_cell_length_c     9.68107
_cell_angle_alpha  79.25791
_cell_angle_beta   79.25791
_cell_angle_gamma  90.00000
_cell_volume       121.62715
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.62016 0.12500 0.25000 1.00000
  Ag2 Ag 0.12984 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37984 0.75000 1.00000
  Ag4 Ag 0.87500 0.87016 0.75000 1.00000
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