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ErSc3Ru

Alexandria ALEX

Alex-ID: agm005909554 · Space group: Pmmn (#59)

Basic Information

Formula
ErSc3Ru
Alex-ID
agm005909554
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
236.82
ų
Cell a
4.8644
Å
Cell b
6.3433
Å
Cell c
7.6748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc3Ru
Er
2.00 · 20.0%
Sc
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.1731
eV/atom
Corrected total energy
-67.3974
eV
Raw total energy
-67.3974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.1418
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3_5310_spg31

Decomposition

Sc44Ru7 Sc11Ru4 Er

Computed at

2023-07-05 16:56:39.666404

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: agm005909554).

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 agm005909554
data_agm005909554
_cell_length_a     4.86439
_cell_length_b     6.34331
_cell_length_c     7.67479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.81611
_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 0.75000 0.25000 0.44812 1.00000
  Er2 Er 0.25000 0.75000 0.55188 1.00000
  Sc1 Sc 0.25000 0.48610 0.14782 1.00000
  Sc2 Sc 0.75000 0.51390 0.85218 1.00000
  Sc3 Sc 0.25000 0.01390 0.14782 1.00000
  Sc4 Sc 0.75000 0.98610 0.85218 1.00000
  Sc5 Sc 0.25000 0.25000 0.76125 1.00000
  Sc6 Sc 0.75000 0.75000 0.23875 1.00000
  Ru1 Ru 0.75000 0.25000 0.11266 1.00000
  Ru2 Ru 0.25000 0.75000 0.88734 1.00000
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