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HEAS Data Platform · Materials Science Database

Er2URu3

Alexandria ALEX

Alex-ID: agm005708934 · Space group: Cmmm (#65)

Basic Information

Formula
Er2URu3
Alex-ID
agm005708934
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.06
ų
Cell a
4.8187
Å
Cell b
7.5019
Å
Cell c
6.7786
Å
α angle
89.87
°
β angle
89.60
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2URu3
Er
4.00 · 33.3%
U
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-101.6045
eV
Raw total energy
-101.6045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.7802
Total magnetisation
-2.1117
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Er2URu3

Computed at

2023-08-24 17:43:10.361631

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: agm005708934).

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 agm005708934
data_agm005708934
_cell_length_a     4.81873
_cell_length_b     7.50194
_cell_length_c     6.77864
_cell_angle_alpha  89.87022
_cell_angle_beta   89.59589
_cell_angle_gamma  71.26658
_cell_volume       232.05898
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.33546 0.32908 0.50000 1.00000
  Er4 Er 0.66454 0.67092 0.50000 1.00000
  U1 U 0.33365 0.33271 0.00000 1.00000
  U2 U 0.66635 0.66729 1.00000 1.00000
  Ru1 Ru 0.82460 0.34543 0.77286 1.00000
  Ru2 Ru 0.49955 1.00000 0.23126 1.00000
  Ru3 Ru 0.17540 0.65457 0.22714 1.00000
  Ru4 Ru 0.82997 0.34543 0.22714 1.00000
  Ru5 Ru 0.17003 0.65457 0.77286 1.00000
  Ru6 Ru 0.50045 0.00000 0.76874 1.00000
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