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Ho2Er4Sc

Alexandria ALEX

Alex-ID: agm014635301 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Er4Sc
Alex-ID
agm014635301
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.69
ų
Cell a
19.4441
Å
Cell b
19.4441
Å
Cell c
19.4441
Å
α angle
10.44
°
β angle
10.44
°
γ angle
10.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er4Sc
Ho
2.00 · 28.6%
Er
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-33.5219
eV
Raw total energy
-33.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

Ho7Er2 HoErSc4 HoEr5

Computed at

2025-05-22 20:19:20

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: agm014635301).

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 agm014635301
data_agm014635301
_cell_length_a     19.44408
_cell_length_b     19.44408
_cell_length_c     19.44408
_cell_angle_alpha  10.44175
_cell_angle_beta   10.44175
_cell_angle_gamma  10.44175
_cell_volume       209.69191
_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 0.40575 0.40575 0.40575 1.00000
  Ho2 Ho 0.59425 0.59425 0.59425 1.00000
  Er1 Er 0.30953 0.30953 0.30953 1.00000
  Er2 Er 0.12112 0.12112 0.12112 1.00000
  Er3 Er 0.69047 0.69047 0.69047 1.00000
  Er4 Er 0.87888 0.87888 0.87888 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
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