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Ho6ErSc2

Alexandria ALEX

Alex-ID: agm003481902 · Space group: C2/c (#15)

Basic Information

Formula
Ho6ErSc2
Alex-ID
agm003481902
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.28
ų
Cell a
6.4763
Å
Cell b
9.2497
Å
Cell c
9.2497
Å
α angle
88.27
°
β angle
79.67
°
γ angle
79.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ErSc2
Ho
12.00 · 66.7%
Er
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1356
eV/atom
Corrected total energy
-86.9535
eV
Raw total energy
-86.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
19.4549
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C6_1439_spg15

Decomposition

Ho7Er2 HoErSc4 Ho

Computed at

2022-03-10 19:07:45.650658

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: agm003481902).

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 agm003481902
data_agm003481902
_cell_length_a     6.47626
_cell_length_b     9.24974
_cell_length_c     9.24974
_cell_angle_alpha  88.27093
_cell_angle_beta   79.67077
_cell_angle_gamma  79.67077
_cell_volume       536.27925
_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 0.49937 0.61895 0.32766 1.00000
  Ho2 Ho 0.00063 0.67234 0.38105 1.00000
  Ho3 Ho 0.50063 0.38105 0.67234 1.00000
  Ho4 Ho 0.99937 0.32766 0.61895 1.00000
  Ho5 Ho 0.73584 0.04999 0.46100 1.00000
  Ho6 Ho 0.76416 0.53900 0.95001 1.00000
  Ho7 Ho 0.26416 0.95001 0.53900 1.00000
  Ho8 Ho 0.23584 0.46100 0.04999 1.00000
  Ho9 Ho 0.31537 0.79262 0.96568 1.00000
  Ho10 Ho 0.18463 0.03432 0.20738 1.00000
  Ho11 Ho 0.68463 0.20738 0.03432 1.00000
  Ho12 Ho 0.81537 0.96568 0.79262 1.00000
  Er1 Er 0.25000 0.13934 0.86066 1.00000
  Er2 Er 0.75000 0.86066 0.13934 1.00000
  Sc1 Sc 0.12654 0.65185 0.70871 1.00000
  Sc2 Sc 0.37346 0.29129 0.34815 1.00000
  Sc3 Sc 0.87346 0.34815 0.29129 1.00000
  Sc4 Sc 0.62654 0.70871 0.65185 1.00000
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