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UPaGa5

Alexandria ALEX

Alex-ID: agm005804148 · Space group: P4/mmm (#123)

Basic Information

Formula
UPaGa5
Alex-ID
agm005804148
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.04
ų
Cell a
4.8290
Å
Cell b
4.8290
Å
Cell c
6.5628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaGa5
U
1.00 · 14.3%
Pa
1.00 · 14.3%
Ga
5.00 · 71.4%

Energy & Stability

Energy above hull
0.4057
eV/atom
Formation energy
0.0909
eV/atom
Corrected total energy
-35.2971
eV
Raw total energy
-35.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3217
Total magnetisation
1.3707
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

U4Ga7 UGa3 PaGa3

Computed at

2023-07-14 05:00:16.554065

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: agm005804148).

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 agm005804148
data_agm005804148
_cell_length_a     4.82902
_cell_length_b     4.82904
_cell_length_c     6.56280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.04129
_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 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.76408 1.00000
  Ga2 Ga 0.00000 0.50000 0.23592 1.00000
  Ga3 Ga 0.50000 0.00000 0.76408 1.00000
  Ga4 Ga 0.50000 0.00000 0.23592 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
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