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Ho5Er2Sb5

Alexandria ALEX

Alex-ID: agm003374615 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Er2Sb5
Alex-ID
agm003374615
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.17
ų
Cell a
4.3266
Å
Cell b
7.3986
Å
Cell c
12.4649
Å
α angle
109.25
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er2Sb5
Ho
5.00 · 41.7%
Er
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.8186
eV/atom
Corrected total energy
-62.4529
eV
Raw total energy
-62.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
7.8843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Ho3Er2Sb3 Ho3ErSb4 Ho5Sb3

Computed at

2022-02-09 14:11:01.212495

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: agm003374615).

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 agm003374615
data_agm003374615
_cell_length_a     4.32664
_cell_length_b     7.39856
_cell_length_c     12.46488
_cell_angle_alpha  109.25348
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00156
_cell_volume       358.17221
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.66047 0.32093 0.03444 1.00000
  Ho3 Ho 0.71979 0.43957 0.34230 1.00000
  Ho4 Ho 0.28021 0.56043 0.65770 1.00000
  Ho5 Ho 0.33953 0.67907 0.96556 1.00000
  Er1 Er 0.04677 0.09353 0.78676 1.00000
  Er2 Er 0.95323 0.90647 0.21324 1.00000
  Sb1 Sb 0.11834 0.23668 0.43215 1.00000
  Sb2 Sb 0.69650 0.39300 0.78905 1.00000
  Sb3 Sb 0.30350 0.60700 0.21095 1.00000
  Sb4 Sb 0.88166 0.76332 0.56785 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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