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FeAgSb2

Alexandria ALEX

Alex-ID: agm002829403 · Space group: I-42d (#122)

Basic Information

Formula
FeAgSb2
Alex-ID
agm002829403
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.13
ų
Cell a
4.7510
Å
Cell b
4.7510
Å
Cell c
9.0273
Å
α angle
74.74
°
β angle
74.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgSb2
Sb
4.00 · 50.0%
Fe
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3827
eV/atom
Formation energy
0.3609
eV/atom
Corrected total energy
-36.2300
eV
Raw total energy
-36.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.2953
Total magnetisation
5.2422
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ag FeSb2

Computed at

2023-03-25 12:10:42.327435

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: agm002829403).

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 agm002829403
data_agm002829403
_cell_length_a     4.75095
_cell_length_b     4.75095
_cell_length_c     9.02735
_cell_angle_alpha  74.74341
_cell_angle_beta   74.74341
_cell_angle_gamma  90.00000
_cell_volume       189.12642
_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
  Sb1 Sb 0.58628 0.12500 0.25000 1.00000
  Sb2 Sb 0.16372 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.41372 0.75000 1.00000
  Sb4 Sb 0.87500 0.83628 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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