Navigation

HEAS Data Platform · Materials Science Database

ErSc2TaRu4

Alexandria ALEX

Alex-ID: agm035496980 · Space group: R-3m (#166)

Basic Information

Formula
ErSc2TaRu4
Alex-ID
agm035496980
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.60
ų
Cell a
7.9573
Å
Cell b
7.9573
Å
Cell c
7.9573
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2TaRu4
Er
1.00 · 12.5%
Sc
2.00 · 25.0%
Ta
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5668
eV/atom
Corrected total energy
-70.7164
eV
Raw total energy
-70.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

ErRu2 Er4Ru3 Sc2TaRu3

Computed at

2024-11-29 16:47:29.788850

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: agm035496980).

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 agm035496980
data_agm035496980
_cell_length_a     7.95732
_cell_length_b     7.95732
_cell_length_c     7.95732
_cell_angle_alpha  33.35164
_cell_angle_beta   33.35164
_cell_angle_gamma  33.35164
_cell_volume       135.60244
_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
  Sc1 Sc 0.24872 0.24872 0.24872 1.00000
  Sc2 Sc 0.75128 0.75128 0.75128 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.61920 0.61920 0.61920 1.00000
  Ru2 Ru 0.12980 0.12980 0.12980 1.00000
  Ru3 Ru 0.87020 0.87020 0.87020 1.00000
  Ru4 Ru 0.38080 0.38080 0.38080 1.00000
Get direct link