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MgU3Ga2

Alexandria ALEX

Alex-ID: agm034654314 · Space group: Pmc2_1 (#26)

Basic Information

Formula
MgU3Ga2
Alex-ID
agm034654314
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
243.80
ų
Cell a
4.5098
Å
Cell b
6.0393
Å
Cell c
8.9514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU3Ga2
Mg
2.00 · 16.7%
U
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.0234
eV/atom
Corrected total energy
-83.3165
eV
Raw total energy
-83.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
22.5939
Total magnetisation
0.2182
μB

Additional Information

Prototype ID

AB2C3_127_spg51

Decomposition

U2Ga Mg2Ga

Computed at

2025-04-14 03:48:38

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: agm034654314).

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 agm034654314
data_agm034654314
_cell_length_a     4.50983
_cell_length_b     6.03925
_cell_length_c     8.95138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.79992
_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
  Mg1 Mg 0.00000 0.62916 0.46484 1.00000
  Mg2 Mg 0.00000 0.12916 0.53516 1.00000
  U1 U 0.50000 0.36036 0.00598 1.00000
  U2 U 0.50000 0.86036 0.99402 1.00000
  U3 U 0.00000 0.60595 0.80823 1.00000
  U4 U 0.00000 0.10595 0.19177 1.00000
  U5 U 0.50000 0.40975 0.72695 1.00000
  U6 U 0.50000 0.90975 0.27305 1.00000
  Ga1 Ga 0.00000 0.61294 0.15183 1.00000
  Ga2 Ga 0.00000 0.11294 0.84817 1.00000
  Ga3 Ga 0.50000 0.38415 0.35400 1.00000
  Ga4 Ga 0.50000 0.88415 0.64600 1.00000
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