U3(Be3Pt10)2

Alexandria ALEX

Alex-ID: agm005582001 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

U3(Be3Pt10)2

Alex-ID

agm005582001

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

438.01

Å³

Cell a

8.5244

Cell b

8.5244

Cell c

8.5244

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U3(Be3Pt10)2

3.00 · 10.3%

6.00 · 20.7%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0474

eV/atom

Formation energy

-0.6013

eV/atom

Corrected total energy

-195.4205

Raw total energy

-195.4205

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0501

DOS at Fermi level

30.6865

Total magnetisation

4.9221

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

UPt4 Be5Pt6 Be3Pt5

Computed at

2023-06-08 21:07:19.912878

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: agm005582001).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005582001
data_agm005582001
_cell_length_a     8.52445
_cell_length_b     8.52445
_cell_length_c     8.52445
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       438.00976
_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 0.75000 0.75000 0.75000 1.00000
  U2 U 0.25000 0.25000 0.25000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.27368 0.72632 0.72632 1.00000
  Be2 Be 0.72632 0.27368 0.27368 1.00000
  Be3 Be 0.27368 0.27368 0.72632 1.00000
  Be4 Be 0.72632 0.27368 0.72632 1.00000
  Be5 Be 0.27368 0.72632 0.27368 1.00000
  Be6 Be 0.72632 0.72632 0.27368 1.00000
  Pt1 Pt 0.38273 0.38273 0.85180 1.00000
  Pt2 Pt 0.14820 0.61727 0.61727 1.00000
  Pt3 Pt 0.66214 0.00000 0.00000 1.00000
  Pt4 Pt 0.66214 0.33786 0.00000 1.00000
  Pt5 Pt 0.00000 0.00000 0.66214 1.00000
  Pt6 Pt 0.38273 0.85180 0.38273 1.00000
  Pt7 Pt 0.00000 0.33786 0.66214 1.00000
  Pt8 Pt 0.66214 0.00000 0.33786 1.00000
  Pt9 Pt 0.00000 0.66214 1.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.33786 1.00000
  Pt11 Pt 0.33786 1.00000 0.66214 1.00000
  Pt12 Pt 0.00000 0.33786 0.00000 1.00000
  Pt13 Pt 0.33786 0.66214 1.00000 1.00000
  Pt14 Pt 0.33786 1.00000 1.00000 1.00000
  Pt15 Pt 0.38273 0.38273 0.38273 1.00000
  Pt16 Pt 0.61727 0.61727 0.14820 1.00000
  Pt17 Pt 0.61727 0.61727 0.61727 1.00000
  Pt18 Pt 0.61727 0.14820 0.61727 1.00000
  Pt19 Pt 0.85180 0.38273 0.38273 1.00000
  Pt20 Pt 0.00000 0.66214 0.33786 1.00000

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