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Ho(Er2Sc)2

Alexandria ALEX

Alex-ID: agm044950434 · Space group: R-3m (#166)

Basic Information

Formula
Ho(Er2Sc)2
Alex-ID
agm044950434
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.44
ų
Cell a
19.0578
Å
Cell b
19.0578
Å
Cell c
19.0578
Å
α angle
10.60
°
β angle
10.60
°
γ angle
10.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Er2Sc)2
Ho
1.00 · 14.3%
Er
4.00 · 57.1%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-35.2834
eV
Raw total energy
-35.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.8417
Total magnetisation
0.0319
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

HoErSc4 HoEr5 Er

Computed at

2025-05-22 18:34:04

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: agm044950434).

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 agm044950434
data_agm044950434
_cell_length_a     19.05780
_cell_length_b     19.05780
_cell_length_c     19.05780
_cell_angle_alpha  10.60062
_cell_angle_beta   10.60062
_cell_angle_gamma  10.60062
_cell_volume       203.44282
_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 0.50000 1.00000
  Er1 Er 0.69136 0.69136 0.69136 1.00000
  Er2 Er 0.30864 0.30864 0.30864 1.00000
  Er3 Er 0.21676 0.21676 0.21676 1.00000
  Er4 Er 0.78324 0.78324 0.78324 1.00000
  Sc1 Sc 0.59604 0.59604 0.59604 1.00000
  Sc2 Sc 0.40396 0.40396 0.40396 1.00000
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