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HoEr7Sc2

Alexandria ALEX

Alex-ID: agm003508917 · Space group: Cmmm (#65)

Basic Information

Formula
HoEr7Sc2
Alex-ID
agm003508917
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
360.31
ų
Cell a
5.5009
Å
Cell b
8.7010
Å
Cell c
8.7011
Å
α angle
120.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr7Sc2
Ho
1.00 · 10.0%
Er
7.00 · 70.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6790
eV/atom
Formation energy
0.6741
eV/atom
Corrected total energy
-42.4403
eV
Raw total energy
-42.4403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
14.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

HoErSc4 HoEr5 Er

Computed at

2022-03-13 08:08:03.264798

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: agm003508917).

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 agm003508917
data_agm003508917
_cell_length_a     5.50088
_cell_length_b     8.70103
_cell_length_c     8.70106
_cell_angle_alpha  120.09747
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.31114
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.76423 0.23577 1.00000
  Er2 Er 0.00000 0.23577 0.76423 1.00000
  Er3 Er 0.50000 0.06147 0.29970 1.00000
  Er4 Er 0.50000 0.93853 0.70030 1.00000
  Er5 Er 0.50000 0.29970 0.06147 1.00000
  Er6 Er 0.50000 0.70030 0.93853 1.00000
  Er7 Er 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.70551 0.29449 1.00000
  Sc2 Sc 0.50000 0.29449 0.70551 1.00000
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