Navigation

HEAS Data Platform · Materials Science Database

HoEr4Sc7

Alexandria ALEX

Alex-ID: agm003668082 · Space group: C2/m (#12)

Basic Information

Formula
HoEr4Sc7
Alex-ID
agm003668082
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.75
ų
Cell a
5.5032
Å
Cell b
11.2361
Å
Cell c
6.2654
Å
α angle
87.08
°
β angle
63.95
°
γ angle
75.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr4Sc7
Ho
1.00 · 8.3%
Er
4.00 · 33.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.2783
eV/atom
Corrected total energy
-63.8106
eV
Raw total energy
-63.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.0338
Total magnetisation
0.5456
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

HoErSc4 Er Sc

Computed at

2022-04-27 15:36:40.131502

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: agm003668082).

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 agm003668082
data_agm003668082
_cell_length_a     5.50320
_cell_length_b     11.23613
_cell_length_c     6.26545
_cell_angle_alpha  87.07634
_cell_angle_beta   63.94905
_cell_angle_gamma  75.82476
_cell_volume       336.75152
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.64575 0.22668 0.48181 1.00000
  Er2 Er 0.35425 0.77332 0.51819 1.00000
  Er3 Er 0.69837 0.70486 0.89840 1.00000
  Er4 Er 0.30163 0.29514 0.10160 1.00000
  Sc1 Sc 0.79277 0.91450 0.49996 1.00000
  Sc2 Sc 0.20723 0.08550 0.50004 1.00000
  Sc3 Sc 0.03134 0.61690 0.32042 1.00000
  Sc4 Sc 0.96866 0.38310 0.67958 1.00000
  Sc5 Sc 0.35309 0.51745 0.77638 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64691 0.48255 0.22362 1.00000
Get direct link