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U2Ga2SiPt4

Alexandria ALEX

Alex-ID: agm004566992 · Space group: I4/mmm (#139)

Basic Information

Formula
U2Ga2SiPt4
Alex-ID
agm004566992
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.86
ų
Cell a
6.1561
Å
Cell b
6.1561
Å
Cell c
6.1561
Å
α angle
94.56
°
β angle
117.40
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga2SiPt4
U
2.00 · 22.2%
Ga
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-62.4539
eV
Raw total energy
-62.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6363
Total magnetisation
5.1184
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

U3(GaPt2)2 USiPt3 GaPt U3(SiPt)4

Computed at

2022-06-19 20:51:26.233732

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: agm004566992).

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 agm004566992
data_agm004566992
_cell_length_a     6.15613
_cell_length_b     6.15613
_cell_length_c     6.15613
_cell_angle_alpha  94.55985
_cell_angle_beta   117.40323
_cell_angle_gamma  117.40323
_cell_volume       170.86138
_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 0.50000 0.75000 0.25000 1.00000
  U2 U 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 1.00000 0.68909 0.68909 1.00000
  Ga2 Ga 0.00000 0.31091 0.31091 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.73387 0.26613 1.00000
  Pt2 Pt 0.46773 0.73387 0.73387 1.00000
  Pt3 Pt 0.00000 0.26613 0.73387 1.00000
  Pt4 Pt 0.53227 0.26613 0.26613 1.00000
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