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ErSc2Ru9

Alexandria ALEX

Alex-ID: agm005936633 · Space group: R-3m (#166)

Basic Information

Formula
ErSc2Ru9
Alex-ID
agm005936633
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.08
ų
Cell a
5.1884
Å
Cell b
5.1884
Å
Cell c
9.0900
Å
α angle
73.42
°
β angle
73.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Ru9
Er
1.00 · 8.3%
Sc
2.00 · 16.7%
Ru
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-102.5915
eV
Raw total energy
-102.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6432
Total magnetisation
0.4633
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ScRu2 Ru ErRu2

Computed at

2023-07-24 14:00:01.442895

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: agm005936633).

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 agm005936633
data_agm005936633
_cell_length_a     5.18836
_cell_length_b     5.18836
_cell_length_c     9.09004
_cell_angle_alpha  73.41800
_cell_angle_beta   73.41800
_cell_angle_gamma  60.00000
_cell_volume       200.07546
_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 0.86024 0.86024 0.41927 1.00000
  Sc2 Sc 0.13976 0.13976 0.58073 1.00000
  Ru1 Ru 0.66174 0.66174 0.01478 1.00000
  Ru2 Ru 0.33826 0.33826 0.98522 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.40942 0.40942 0.25478 1.00000
  Ru5 Ru 0.92639 0.40942 0.25478 1.00000
  Ru6 Ru 0.40942 0.92639 0.25478 1.00000
  Ru7 Ru 0.59058 0.59058 0.74522 1.00000
  Ru8 Ru 0.59058 0.07361 0.74522 1.00000
  Ru9 Ru 0.07361 0.59058 0.74522 1.00000
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