Navigation

HEAS Data Platform · Materials Science Database

HoEr2ScSb4

Alexandria ALEX

Alex-ID: agm004841120 · Space group: I4/mmm (#139)

Basic Information

Formula
HoEr2ScSb4
Alex-ID
agm004841120
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.26
ų
Cell a
6.1050
Å
Cell b
6.1050
Å
Cell c
7.4711
Å
α angle
114.12
°
β angle
114.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2ScSb4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.0492
eV/atom
Corrected total energy
-44.9187
eV
Raw total energy
-44.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.2560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Ho3ErSb4 HoEr3Sb4 ScSb

Computed at

2023-01-29 05:48:26.028772

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: agm004841120).

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 agm004841120
data_agm004841120
_cell_length_a     6.10504
_cell_length_b     6.10504
_cell_length_c     7.47109
_cell_angle_alpha  114.11746
_cell_angle_beta   114.11746
_cell_angle_gamma  89.99571
_cell_volume       227.26461
_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 0.93733 0.93733 1.00000 1.00000
  Er1 Er 0.18693 0.68693 0.50000 1.00000
  Er2 Er 0.68693 0.18693 0.50000 1.00000
  Sc1 Sc 0.43752 0.43752 1.00000 1.00000
  Sb1 Sb 0.93736 0.43733 0.00000 1.00000
  Sb2 Sb 0.43733 0.93736 0.00000 1.00000
  Sb3 Sb 0.19213 0.19213 0.51034 1.00000
  Sb4 Sb 0.68179 0.68179 0.48966 1.00000
Get direct link