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ErSc2Ru3

Alexandria ALEX

Alex-ID: agm005708356 · Space group: Cmmm (#65)

Basic Information

Formula
ErSc2Ru3
Alex-ID
agm005708356
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.57
ų
Cell a
3.2825
Å
Cell b
4.6178
Å
Cell c
7.2746
Å
α angle
108.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Ru3
Er
1.00 · 16.7%
Sc
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-47.8857
eV
Raw total energy
-47.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0402
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Er4Ru3 ScRu ErRu2

Computed at

2023-08-24 18:24:23.426454

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: agm005708356).

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 agm005708356
data_agm005708356
_cell_length_a     3.28249
_cell_length_b     4.61781
_cell_length_c     7.27457
_cell_angle_alpha  108.50540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.56566
_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 0.00000 0.33085 0.66169 1.00000
  Sc2 Sc 0.00000 0.66915 0.33831 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.82861 0.65722 1.00000
  Ru3 Ru 0.50000 0.17139 0.34278 1.00000
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