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UBe3Pt5

Alexandria ALEX

Alex-ID: agm072561468 · Space group: P6/mmm (#191)

Basic Information

Formula
UBe3Pt5
Alex-ID
agm072561468
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
132.56
ų
Cell a
4.8297
Å
Cell b
4.8297
Å
Cell c
6.5620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBe3Pt5
U
1.00 · 11.1%
Be
3.00 · 33.3%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.5120
eV/atom
Corrected total energy
-57.5152
eV
Raw total energy
-57.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7242
Total magnetisation
1.8980
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

UPt3 BePt UPt

Computed at

2024-09-23 14:53:39.083751

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: agm072561468).

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 agm072561468
data_agm072561468
_cell_length_a     4.82969
_cell_length_b     4.82969
_cell_length_c     6.56195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.55713
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.66667 0.33333 0.78756 1.00000
  Pt3 Pt 0.33333 0.66667 0.21244 1.00000
  Pt4 Pt 0.33333 0.66667 0.78756 1.00000
  Pt5 Pt 0.66667 0.33333 0.21244 1.00000
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