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Ga2Fe2Tc

Alexandria ALEX

Alex-ID: agm002976144 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ga2Fe2Tc
Alex-ID
agm002976144
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
134.31
ų
Cell a
7.2192
Å
Cell b
7.2192
Å
Cell c
2.5770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Fe2Tc
Tc
2.00 · 20.0%
Ga
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2972
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-65.5128
eV
Raw total energy
-65.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8603
Total magnetisation
8.2249
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

GaFe3 Ga3Fe GaTc2

Computed at

2016-12-07 02:40:01

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: agm002976144).

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 agm002976144
data_agm002976144
_cell_length_a     7.21918
_cell_length_b     7.21918
_cell_length_c     2.57703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.30579
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.18094 0.68094 0.50000 1.00000
  Ga2 Ga 0.68094 0.81906 0.50000 1.00000
  Ga3 Ga 0.81906 0.31906 0.50000 1.00000
  Ga4 Ga 0.31906 0.18094 0.50000 1.00000
  Fe1 Fe 0.38450 0.88450 0.00000 1.00000
  Fe2 Fe 0.88450 0.61550 0.00000 1.00000
  Fe3 Fe 0.61550 0.11550 0.00000 1.00000
  Fe4 Fe 0.11550 0.38450 0.00000 1.00000
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