Navigation

HEAS Data Platform · Materials Science Database

Er3Sc3Tl2Ru

Alexandria ALEX

Alex-ID: agm033600272 · Space group: P-62m (#189)

Basic Information

Formula
Er3Sc3Tl2Ru
Alex-ID
agm033600272
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
224.86
ų
Cell a
8.2584
Å
Cell b
8.2584
Å
Cell c
3.8071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sc3Tl2Ru
Er
3.00 · 33.3%
Sc
3.00 · 33.3%
Tl
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-49.8165
eV
Raw total energy
-49.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5485
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sc2Ru Er3ScTlRu Er3Sc2Tl3 Sc50Tl3Ru13

Computed at

2025-01-06 23:37:27

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: agm033600272).

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 agm033600272
data_agm033600272
_cell_length_a     8.25841
_cell_length_b     8.25841
_cell_length_c     3.80710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.86300
_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 0.38794 0.00000 0.50000 1.00000
  Er2 Er 0.61206 0.61206 0.50000 1.00000
  Er3 Er 0.00000 0.38794 0.50000 1.00000
  Sc1 Sc 0.00000 0.76718 0.00000 1.00000
  Sc2 Sc 0.23282 0.23282 0.00000 1.00000
  Sc3 Sc 0.76718 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
Get direct link