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UGaI5

Alexandria ALEX

Alex-ID: agm005754853 · Space group: C2/c (#15)

Basic Information

Formula
UGaI5
Alex-ID
agm005754853
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
680.77
ų
Cell a
8.2628
Å
Cell b
8.2628
Å
Cell c
11.7618
Å
α angle
69.07
°
β angle
69.07
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaI5
U
2.00 · 14.3%
Ga
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.6358
eV/atom
Corrected total energy
-53.0374
eV
Raw total energy
-53.0374
eV

Electronic Structure

Indirect band gap
0.2180
eV
Direct band gap
0.2302
eV
DOS at Fermi level
7.4552
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

U(GaI3)2 UI4

Computed at

2023-07-14 07:09:02.986988

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: agm005754853).

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 agm005754853
data_agm005754853
_cell_length_a     8.26279
_cell_length_b     8.26279
_cell_length_c     11.76179
_cell_angle_alpha  69.06905
_cell_angle_beta   69.06905
_cell_angle_gamma  70.52569
_cell_volume       680.77371
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50689 0.49311 0.75000 1.00000
  Ga2 Ga 0.49311 0.50689 0.25000 1.00000
  I1 I 0.31968 0.14544 0.86022 1.00000
  I2 I 0.36196 0.78419 0.53083 1.00000
  I3 I 0.14544 0.31968 0.36022 1.00000
  I4 I 0.89304 0.10696 0.75000 1.00000
  I5 I 0.21581 0.63804 0.96917 1.00000
  I6 I 0.78419 0.36196 0.03083 1.00000
  I7 I 0.10696 0.89304 0.25000 1.00000
  I8 I 0.85456 0.68032 0.63978 1.00000
  I9 I 0.63804 0.21581 0.46917 1.00000
  I10 I 0.68032 0.85456 0.13978 1.00000
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