Navigation

HEAS Data Platform · Materials Science Database

Er2URu2

Alexandria ALEX

Alex-ID: agm011997153 · Space group: Immm (#71)

Basic Information

Formula
Er2URu2
Alex-ID
agm011997153
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.58
ų
Cell a
5.8440
Å
Cell b
5.8440
Å
Cell c
5.7699
Å
α angle
60.43
°
β angle
119.57
°
γ angle
138.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2URu2
Er
2.00 · 40.0%
U
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.4223
eV/atom
Corrected total energy
-41.0771
eV
Raw total energy
-41.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.0435
Total magnetisation
1.3024
μB

Additional Information

Prototype ID

AB2C2_2233_spg2

Decomposition

Er2URu3 Er5Ru2 U

Computed at

2025-04-01 18:29:56

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: agm011997153).

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 agm011997153
data_agm011997153
_cell_length_a     5.84404
_cell_length_b     5.84404
_cell_length_c     5.76989
_cell_angle_alpha  60.43099
_cell_angle_beta   119.56901
_cell_angle_gamma  138.66358
_cell_volume       110.57859
_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
  Er1 Er 0.19632 0.80368 0.19630 1.00000
  Er2 Er 0.80368 0.19632 0.80370 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.49986 0.50014 0.75367 1.00000
  Ru2 Ru 0.50014 0.49986 0.24633 1.00000
Get direct link