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U(BeGe)2

Alexandria ALEX

Alex-ID: agm002201367 · Space group: P4/nmm (#129)

Basic Information

Formula
U(BeGe)2
Alex-ID
agm002201367
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
153.43
ų
Cell a
4.0356
Å
Cell b
4.0356
Å
Cell c
9.4213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(BeGe)2
Be
4.00 · 40.0%
Ge
4.00 · 40.0%
U
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.0829
eV/atom
Corrected total energy
-56.7795
eV
Raw total energy
-56.7795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.9876
Total magnetisation
5.8724
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

UBe13 U2Ge UGe3

Computed at

2018-10-13 09:48:47

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: agm002201367).

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 agm002201367
data_agm002201367
_cell_length_a     4.03559
_cell_length_b     4.03559
_cell_length_c     9.42127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.43441
_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
  Be1 Be 0.75000 0.75000 0.87042 1.00000
  Be2 Be 0.25000 0.25000 0.12958 1.00000
  Be3 Be 0.25000 0.75000 0.50000 1.00000
  Be4 Be 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.25000 0.75000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.00000 1.00000
  Ge3 Ge 0.25000 0.25000 0.36954 1.00000
  Ge4 Ge 0.75000 0.75000 0.63046 1.00000
  U1 U 0.25000 0.25000 0.75068 1.00000
  U2 U 0.75000 0.75000 0.24932 1.00000
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