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Er2Ru3W

Alexandria ALEX

Alex-ID: agm039728468 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2Ru3W
Alex-ID
agm039728468
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.39
ų
Cell a
5.1709
Å
Cell b
5.1709
Å
Cell c
5.1709
Å
α angle
65.47
°
β angle
65.47
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ru3W
Er
2.00 · 33.3%
Ru
3.00 · 50.0%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.3312
eV/atom
Corrected total energy
-51.8933
eV
Raw total energy
-51.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2476
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Er2Ru3W

Computed at

2025-04-13 17:19:13

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: agm039728468).

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 agm039728468
data_agm039728468
_cell_length_a     5.17093
_cell_length_b     5.17093
_cell_length_c     5.17093
_cell_angle_alpha  65.46862
_cell_angle_beta   65.46862
_cell_angle_gamma  65.46862
_cell_volume       109.39345
_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 0.37253 0.37253 0.37253 1.00000
  Er2 Er 0.62747 0.62747 0.62747 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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