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U3Ge2Sb2Pt3

Alexandria ALEX

Alex-ID: agm015969735 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
U3Ge2Sb2Pt3
Alex-ID
agm015969735
Elements
4
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
431.93
ų
Cell a
8.2480
Å
Cell b
8.2480
Å
Cell c
8.2480
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ge2Sb2Pt3
U
6.00 · 30.0%
Ge
4.00 · 20.0%
Sb
4.00 · 20.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.5396
eV/atom
Corrected total energy
-150.0076
eV
Raw total energy
-150.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
39.2719
Total magnetisation
8.1278
μB

Additional Information

Prototype ID

A2B2C3D3_5_spg199

Decomposition

UGePt Sb2Pt UGe3 U3Sb4Pt3

Computed at

2024-08-26 02:14:39.370632

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: agm015969735).

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 agm015969735
data_agm015969735
_cell_length_a     8.24796
_cell_length_b     8.24796
_cell_length_c     8.24796
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       431.93490
_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 0.25000 0.61297 0.36297 1.00000
  U2 U 0.75000 0.88703 0.13703 1.00000
  U3 U 0.36297 0.25000 0.61297 1.00000
  U4 U 0.13703 0.75000 0.88703 1.00000
  U5 U 0.61297 0.36297 0.25000 1.00000
  U6 U 0.88703 0.13703 0.75000 1.00000
  Ge1 Ge 0.50000 0.00000 0.32279 1.00000
  Ge2 Ge 0.00000 0.32279 0.50000 1.00000
  Ge3 Ge 0.32279 0.50000 0.00000 1.00000
  Ge4 Ge 0.17721 0.17721 0.17721 1.00000
  Sb1 Sb 0.00000 0.81509 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.81509 1.00000
  Sb3 Sb 0.81509 0.50000 0.00000 1.00000
  Sb4 Sb 0.68491 0.68491 0.68491 1.00000
  Pt1 Pt 0.25000 0.13446 0.88446 1.00000
  Pt2 Pt 0.75000 0.36554 0.61554 1.00000
  Pt3 Pt 0.88446 0.25000 0.13446 1.00000
  Pt4 Pt 0.61554 0.75000 0.36554 1.00000
  Pt5 Pt 0.13446 0.88446 0.25000 1.00000
  Pt6 Pt 0.36554 0.61554 0.75000 1.00000
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