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ErHf2(ScRu2)3

Alexandria ALEX

Alex-ID: agm047353596 · Space group: Immm (#71)

Basic Information

Formula
ErHf2(ScRu2)3
Alex-ID
agm047353596
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.84
ų
Cell a
7.9492
Å
Cell b
7.9492
Å
Cell c
7.9492
Å
α angle
146.49
°
β angle
131.80
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHf2(ScRu2)3
Er
1.00 · 8.3%
Hf
2.00 · 16.7%
Sc
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.6349
eV/atom
Corrected total energy
-106.7383
eV
Raw total energy
-106.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.5624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

HfSc2Ru3 Hf2ScRu3 ErRu2 Er4Ru3

Computed at

2025-03-07 09:05:28

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: agm047353596).

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 agm047353596
data_agm047353596
_cell_length_a     7.94920
_cell_length_b     7.94920
_cell_length_c     7.94920
_cell_angle_alpha  146.48938
_cell_angle_beta   131.80496
_cell_angle_gamma  59.97482
_cell_volume       204.83686
_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 0.50000 0.50000 1.00000
  Hf1 Hf 0.33353 0.83353 0.50000 1.00000
  Hf2 Hf 0.66647 0.16647 0.50000 1.00000
  Sc1 Sc 0.16807 0.16807 0.00000 1.00000
  Sc2 Sc 0.83193 0.83193 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.42391 0.66980 0.75411 1.00000
  Ru2 Ru 0.25816 0.00000 0.25816 1.00000
  Ru3 Ru 0.57609 0.33020 0.24589 1.00000
  Ru4 Ru 0.08431 0.33020 0.75411 1.00000
  Ru5 Ru 0.74184 0.00000 0.74184 1.00000
  Ru6 Ru 0.91569 0.66980 0.24589 1.00000
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