Navigation

HEAS Data Platform · Materials Science Database

Ho12ErSc7

Alexandria ALEX

Alex-ID: agm005790899 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ho12ErSc7
Alex-ID
agm005790899
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
647.77
ų
Cell a
9.4409
Å
Cell b
9.4409
Å
Cell c
9.4409
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12ErSc7
Ho
12.00 · 60.0%
Er
1.00 · 5.0%
Sc
7.00 · 35.0%

Energy & Stability

Energy above hull
0.6953
eV/atom
Formation energy
0.6923
eV/atom
Corrected total energy
-89.9806
eV
Raw total energy
-89.9806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

HoErSc4 Ho Sc

Computed at

2023-07-16 08:17:32.766950

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: agm005790899).

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 agm005790899
data_agm005790899
_cell_length_a     9.44093
_cell_length_b     9.44093
_cell_length_c     9.44093
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       647.77252
_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 0.48424 0.74217 0.74207 1.00000
  Ho2 Ho 0.00010 0.74217 0.25793 1.00000
  Ho3 Ho 0.51576 0.25783 0.25793 1.00000
  Ho4 Ho 0.99990 0.25783 0.74207 1.00000
  Ho5 Ho 0.74207 0.99990 0.25783 1.00000
  Ho6 Ho 0.74207 0.48424 0.74217 1.00000
  Ho7 Ho 0.25793 0.00010 0.74217 1.00000
  Ho8 Ho 0.25793 0.51576 0.25783 1.00000
  Ho9 Ho 0.74217 0.74207 0.48424 1.00000
  Ho10 Ho 0.25783 0.25793 0.51576 1.00000
  Ho11 Ho 0.74217 0.25793 0.00010 1.00000
  Ho12 Ho 0.25783 0.74207 0.99990 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.00000 0.50000 0.00000 1.00000
Get direct link