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U2Be7Au12

Alexandria ALEX

Alex-ID: agm005674236 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
U2Be7Au12
Alex-ID
agm005674236
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
340.83
ų
Cell a
4.0293
Å
Cell b
9.8830
Å
Cell c
9.8830
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Be7Au12
U
2.00 · 9.5%
Be
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-90.6046
eV
Raw total energy
-90.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9146
Total magnetisation
5.4169
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Be3Au5 UAu2 BeAu

Computed at

2023-06-21 06:17:50.232971

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: agm005674236).

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 agm005674236
data_agm005674236
_cell_length_a     4.02932
_cell_length_b     9.88301
_cell_length_c     9.88300
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       340.83176
_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 0.24813 0.33333 0.66667 1.00000
  U2 U 0.75187 0.66667 0.33333 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.25301 0.89106 0.28661 1.00000
  Be3 Be 0.25301 0.39555 0.10894 1.00000
  Be4 Be 0.25301 0.71339 0.60445 1.00000
  Be5 Be 0.74699 0.10894 0.71339 1.00000
  Be6 Be 0.74699 0.60445 0.89106 1.00000
  Be7 Be 0.74699 0.28661 0.39555 1.00000
  Au1 Au 0.24933 0.62164 0.08121 1.00000
  Au2 Au 0.24933 0.45957 0.37836 1.00000
  Au3 Au 0.24933 0.91879 0.54043 1.00000
  Au4 Au 0.75067 0.37836 0.91879 1.00000
  Au5 Au 0.75067 0.54043 0.62164 1.00000
  Au6 Au 0.75067 0.08121 0.45957 1.00000
  Au7 Au 0.24679 0.12185 0.25917 1.00000
  Au8 Au 0.24679 0.13732 0.87815 1.00000
  Au9 Au 0.24679 0.74083 0.86268 1.00000
  Au10 Au 0.75321 0.87815 0.74083 1.00000
  Au11 Au 0.75321 0.86268 0.12185 1.00000
  Au12 Au 0.75321 0.25917 0.13732 1.00000
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