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Er3U2Ru7

Alexandria ALEX

Alex-ID: agm026638074 · Space group: R-3m (#166)

Basic Information

Formula
Er3U2Ru7
Alex-ID
agm026638074
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.38
ų
Cell a
5.7681
Å
Cell b
5.7681
Å
Cell c
8.5868
Å
α angle
70.54
°
β angle
109.46
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3U2Ru7
Er
3.00 · 25.0%
U
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.3690
eV/atom
Corrected total energy
-105.6233
eV
Raw total energy
-105.6233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Er2URu3 URu3 ErRu2

Computed at

2025-05-17 11:19:04

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: agm026638074).

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 agm026638074
data_agm026638074
_cell_length_a     5.76806
_cell_length_b     5.76806
_cell_length_c     8.58681
_cell_angle_alpha  70.54036
_cell_angle_beta   109.45964
_cell_angle_gamma  119.99780
_cell_volume       228.37896
_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 0.50000 1.00000
  Er2 Er 0.85680 0.14320 0.07065 1.00000
  Er3 Er 0.14320 0.85680 0.92935 1.00000
  U1 U 0.66393 0.33607 0.49228 1.00000
  U2 U 0.33607 0.66393 0.50772 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.41588 0.07605 0.25644 1.00000
  Ru3 Ru 0.92395 0.58412 0.25644 1.00000
  Ru4 Ru 0.41602 0.58398 0.25647 1.00000
  Ru5 Ru 0.58412 0.92395 0.74356 1.00000
  Ru6 Ru 0.58398 0.41602 0.74353 1.00000
  Ru7 Ru 0.07605 0.41588 0.74356 1.00000
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