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U(MnGa3)3

Alexandria ALEX

Alex-ID: agm006020003 · Space group: C2/m (#12)

Basic Information

Formula
U(MnGa3)3
Alex-ID
agm006020003
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.60
ų
Cell a
5.1671
Å
Cell b
6.7060
Å
Cell c
6.8782
Å
α angle
82.36
°
β angle
67.94
°
γ angle
69.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(MnGa3)3
U
1.00 · 7.7%
Mn
3.00 · 23.1%
Ga
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.0875
eV/atom
Corrected total energy
-67.1981
eV
Raw total energy
-67.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.3762
Total magnetisation
8.5070
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

MnGa2 UMnGa2 MnGa4

Computed at

2023-08-10 00:44:49.262897

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: agm006020003).

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 agm006020003
data_agm006020003
_cell_length_a     5.16714
_cell_length_b     6.70596
_cell_length_c     6.87823
_cell_angle_alpha  82.36401
_cell_angle_beta   67.93763
_cell_angle_gamma  69.28235
_cell_volume       206.59966
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.70655 0.78659 0.77582 1.00000
  Ga2 Ga 0.29345 0.21341 0.22418 1.00000
  Ga3 Ga 0.51764 0.21341 0.77582 1.00000
  Ga4 Ga 0.48236 0.78659 0.22418 1.00000
  Ga5 Ga 0.65205 0.33302 0.35271 1.00000
  Ga6 Ga 0.34795 0.66698 0.64729 1.00000
  Ga7 Ga 0.99524 0.66698 0.35271 1.00000
  Ga8 Ga 0.00476 0.33302 0.64729 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
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