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U3Al3Hg2

Alexandria ALEX

Alex-ID: agm009455080 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
U3Al3Hg2
Alex-ID
agm009455080
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.20
ų
Cell a
9.0771
Å
Cell b
9.0771
Å
Cell c
9.0771
Å
α angle
155.48
°
β angle
148.43
°
γ angle
40.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Al3Hg2
U
3.00 · 37.5%
Al
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-45.6676
eV
Raw total energy
-45.6676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.4673
Total magnetisation
3.1853
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

UAl Hg

Computed at

2024-06-28 15:38:37.820973

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: agm009455080).

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 agm009455080
data_agm009455080
_cell_length_a     9.07706
_cell_length_b     9.07706
_cell_length_c     9.07706
_cell_angle_alpha  155.47531
_cell_angle_beta   148.43326
_cell_angle_gamma  40.37567
_cell_volume       162.20410
_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 0.60608 0.10608 0.50000 1.00000
  U2 U 0.39392 0.89392 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.11377 0.61377 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.88623 0.38623 0.50000 1.00000
  Hg1 Hg 0.76252 0.76252 0.00000 1.00000
  Hg2 Hg 0.23748 0.23748 0.00000 1.00000
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