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U2Ga2Fe3

Alexandria ALEX

Alex-ID: agm003307983 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U2Ga2Fe3
Alex-ID
agm003307983
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.70
ų
Cell a
4.2943
Å
Cell b
4.7419
Å
Cell c
6.1517
Å
α angle
95.82
°
β angle
110.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga2Fe3
U
2.00 · 28.6%
Ga
2.00 · 28.6%
Fe
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-56.0168
eV
Raw total energy
-56.0168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
5.1668
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

U2Ga2Fe3

Computed at

2022-01-23 09:06:41.295877

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: agm003307983).

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 agm003307983
data_agm003307983
_cell_length_a     4.29429
_cell_length_b     4.74192
_cell_length_c     6.15167
_cell_angle_alpha  95.81730
_cell_angle_beta   110.42826
_cell_angle_gamma  90.00000
_cell_volume       116.70077
_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
  U1 U 0.14750 0.36449 0.29500 1.00000
  U2 U 0.85250 0.63551 0.70500 1.00000
  Ga1 Ga 0.40681 0.14307 0.81363 1.00000
  Ga2 Ga 0.59319 0.85693 0.18637 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.20444 0.80372 0.40889 1.00000
  Fe3 Fe 0.79556 0.19628 0.59111 1.00000
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