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HoEr4Sb5

Alexandria ALEX

Alex-ID: agm059506512 · Space group: I4/m (#87)

Basic Information

Formula
HoEr4Sb5
Alex-ID
agm059506512
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
291.87
ų
Cell a
7.5424
Å
Cell b
7.5424
Å
Cell c
7.5424
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr4Sb5
Ho
1.00 · 10.0%
Er
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.0992
eV/atom
Corrected total energy
-54.4338
eV
Raw total energy
-54.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1626
eV
DOS at Fermi level
1.7925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

HoEr3Sb4 ErSb

Computed at

2025-01-19 05:04:20

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: agm059506512).

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 agm059506512
data_agm059506512
_cell_length_a     7.54241
_cell_length_b     7.54241
_cell_length_c     7.54241
_cell_angle_alpha  99.58571
_cell_angle_beta   99.58571
_cell_angle_gamma  131.83244
_cell_volume       291.87148
_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 0.39980 0.79999 0.19979 1.00000
  Er2 Er 0.79999 0.60020 0.40019 1.00000
  Er3 Er 0.20001 0.39980 0.59981 1.00000
  Er4 Er 0.60020 0.20001 0.80021 1.00000
  Sb1 Sb 0.89984 0.30051 0.20035 1.00000
  Sb2 Sb 0.30051 0.10016 0.40067 1.00000
  Sb3 Sb 0.69949 0.89984 0.59933 1.00000
  Sb4 Sb 0.10016 0.69949 0.79965 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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