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UMn3Ga5

Alexandria ALEX

Alex-ID: agm072829157 · Space group: P6/mmm (#191)

Basic Information

Formula
UMn3Ga5
Alex-ID
agm072829157
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
148.46
ų
Cell a
5.1362
Å
Cell b
5.1362
Å
Cell c
6.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn3Ga5
U
1.00 · 11.1%
Mn
3.00 · 33.3%
Ga
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.0371
eV/atom
Corrected total energy
-54.2775
eV
Raw total energy
-54.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.0261
Total magnetisation
8.0810
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

MnGa2 UMnGa

Computed at

2024-09-24 13:57:08.739155

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: agm072829157).

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 agm072829157
data_agm072829157
_cell_length_a     5.13618
_cell_length_b     5.13618
_cell_length_c     6.49807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.45518
_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 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.66667 0.33333 0.80601 1.00000
  Ga3 Ga 0.33333 0.66667 0.19399 1.00000
  Ga4 Ga 0.33333 0.66667 0.80601 1.00000
  Ga5 Ga 0.66667 0.33333 0.19399 1.00000
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