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U3(GaPt)4

Alexandria ALEX

Alex-ID: agm005707750 · Space group: Immm (#71)

Basic Information

Formula
U3(GaPt)4
Alex-ID
agm005707750
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.96
ų
Cell a
4.5083
Å
Cell b
3.2982
Å
Cell c
14.1963
Å
α angle
96.67
°
β angle
99.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(GaPt)4
U
3.00 · 27.3%
Ga
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.5798
eV/atom
Corrected total energy
-76.7117
eV
Raw total energy
-76.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.9393
Total magnetisation
5.8044
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

U3(GaPt2)2 Ga2Pt UGaPt

Computed at

2023-06-29 20:42:11.178441

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: agm005707750).

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 agm005707750
data_agm005707750
_cell_length_a     4.50831
_cell_length_b     3.29822
_cell_length_c     14.19627
_cell_angle_alpha  96.67082
_cell_angle_beta   99.13639
_cell_angle_gamma  90.00001
_cell_volume       206.96438
_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 0.35937 0.85937 0.71875 1.00000
  U2 U 0.64063 0.14063 0.28125 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.26009 0.26009 0.52018 1.00000
  Ga2 Ga 0.09410 0.59410 0.18819 1.00000
  Ga3 Ga 0.90590 0.40590 0.81181 1.00000
  Ga4 Ga 0.73991 0.73991 0.47982 1.00000
  Pt1 Pt 0.81344 0.31344 0.62688 1.00000
  Pt2 Pt 0.44998 0.44998 0.89997 1.00000
  Pt3 Pt 0.55002 0.55002 0.10003 1.00000
  Pt4 Pt 0.18656 0.68656 0.37312 1.00000
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