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U2Be3Si4Pt

Alexandria ALEX

Alex-ID: agm004514965 · Space group: P-4m2 (#115)

Basic Information

Formula
U2Be3Si4Pt
Alex-ID
agm004514965
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
148.69
ų
Cell a
3.9189
Å
Cell b
3.9189
Å
Cell c
9.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Be3Si4Pt
U
2.00 · 20.0%
Be
3.00 · 30.0%
Si
4.00 · 40.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.3630
eV/atom
Corrected total energy
-65.1653
eV
Raw total energy
-65.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5847
Total magnetisation
4.5591
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

USi U2Si2Pt Be5Pt USi3

Computed at

2022-06-21 02:49:27.097471

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: agm004514965).

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 agm004514965
data_agm004514965
_cell_length_a     3.91887
_cell_length_b     3.91887
_cell_length_c     9.68177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.68835
_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 0.00000 0.23756 1.00000
  U2 U 0.00000 0.50000 0.76244 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.87484 1.00000
  Be3 Be 0.00000 0.50000 0.12516 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.64761 1.00000
  Si4 Si 0.00000 0.50000 0.35239 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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