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Ho(Sc2Co)2

Alexandria ALEX

Alex-ID: agm006072017 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho(Sc2Co)2
Alex-ID
agm006072017
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
288.98
ų
Cell a
5.8580
Å
Cell b
7.5778
Å
Cell c
7.0979
Å
α angle
113.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Sc2Co)2
Ho
2.00 · 14.3%
Sc
8.00 · 57.1%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-90.3960
eV
Raw total energy
-90.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
16.5769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2762_spg11

Decomposition

Ho3Co Sc3Co ScCo

Computed at

2023-10-15 18:24:14

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: agm006072017).

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 agm006072017
data_agm006072017
_cell_length_a     5.85799
_cell_length_b     7.57780
_cell_length_c     7.09792
_cell_angle_alpha  113.48738
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.97625
_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 0.25000 0.83792 0.98483 1.00000
  Ho2 Ho 0.75000 0.16208 0.01517 1.00000
  Sc1 Sc 0.50012 0.41659 0.75789 1.00000
  Sc2 Sc 0.25000 0.26087 0.33255 1.00000
  Sc3 Sc 0.75000 0.73913 0.66745 1.00000
  Sc4 Sc 0.99988 0.41659 0.75789 1.00000
  Sc5 Sc 0.75000 0.01566 0.38335 1.00000
  Sc6 Sc 0.00012 0.58341 0.24211 1.00000
  Sc7 Sc 0.49988 0.58341 0.24211 1.00000
  Sc8 Sc 0.25000 0.98434 0.61665 1.00000
  Co1 Co 0.25000 0.26992 0.97984 1.00000
  Co2 Co 0.75000 0.73008 0.02016 1.00000
  Co3 Co 0.75000 0.37158 0.41996 1.00000
  Co4 Co 0.25000 0.62842 0.58004 1.00000
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