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U(GaPt)3

Alexandria ALEX

Alex-ID: agm003548014 · Space group: R-3 (#148)

Basic Information

Formula
U(GaPt)3
Alex-ID
agm003548014
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
254.46
ų
Cell a
6.8793
Å
Cell b
6.8793
Å
Cell c
7.3703
Å
α angle
62.18
°
β angle
62.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(GaPt)3
U
2.00 · 14.3%
Ga
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.5197
eV/atom
Corrected total energy
-84.5565
eV
Raw total energy
-84.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7980
Total magnetisation
4.8091
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

U3(GaPt2)2 Ga2Pt GaPt

Computed at

2022-03-24 16:40:55.155785

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: agm003548014).

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 agm003548014
data_agm003548014
_cell_length_a     6.87934
_cell_length_b     6.87934
_cell_length_c     7.37035
_cell_angle_alpha  62.18032
_cell_angle_beta   62.18032
_cell_angle_gamma  60.00000
_cell_volume       254.45956
_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 0.33902 0.33902 0.98294 1.00000
  U2 U 0.66098 0.66098 0.01706 1.00000
  Ga1 Ga 0.54197 0.73896 0.62428 1.00000
  Ga2 Ga 0.73896 0.09480 0.62428 1.00000
  Ga3 Ga 0.09480 0.54197 0.62428 1.00000
  Ga4 Ga 0.90520 0.45803 0.37572 1.00000
  Ga5 Ga 0.26104 0.90520 0.37572 1.00000
  Ga6 Ga 0.45803 0.26104 0.37572 1.00000
  Pt1 Pt 0.18385 0.69224 0.20529 1.00000
  Pt2 Pt 0.91861 0.18385 0.20529 1.00000
  Pt3 Pt 0.69224 0.91861 0.20529 1.00000
  Pt4 Pt 0.30776 0.08139 0.79471 1.00000
  Pt5 Pt 0.08139 0.81615 0.79471 1.00000
  Pt6 Pt 0.81615 0.30776 0.79471 1.00000
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