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HoEr2Sc3

Alexandria ALEX

Alex-ID: agm034642660 · Space group: Pnnm (#58)

Basic Information

Formula
HoEr2Sc3
Alex-ID
agm034642660
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
329.54
ų
Cell a
5.3271
Å
Cell b
6.7098
Å
Cell c
9.2194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2Sc3
Ho
2.00 · 16.7%
Er
4.00 · 33.3%
Sc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-64.3915
eV
Raw total energy
-64.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
23.7818
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_378_spg59

Decomposition

HoErSc4 HoEr5

Computed at

2025-04-14 07:29:17

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: agm034642660).

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 agm034642660
data_agm034642660
_cell_length_a     5.32711
_cell_length_b     6.70977
_cell_length_c     9.21939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.53501
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.24601 0.83391 1.00000
  Er2 Er 0.50000 0.25399 0.33391 1.00000
  Er3 Er 0.50000 0.74601 0.66609 1.00000
  Er4 Er 0.00000 0.75399 0.16609 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.75022 0.83284 1.00000
  Sc4 Sc 0.00000 0.24978 0.16716 1.00000
  Sc5 Sc 0.50000 0.74978 0.33284 1.00000
  Sc6 Sc 0.50000 0.25022 0.66716 1.00000
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