Navigation

HEAS Data Platform · Materials Science Database

Ho12Er5Zr2

Alexandria ALEX

Alex-ID: agm003372004 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Er5Zr2
Alex-ID
agm003372004
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.57
ų
Cell a
7.3268
Å
Cell b
9.6891
Å
Cell c
9.4255
Å
α angle
72.17
°
β angle
90.00
°
γ angle
112.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er5Zr2
Ho
12.00 · 63.2%
Er
5.00 · 26.3%
Zr
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
0.1735
eV/atom
Corrected total energy
-91.5569
eV
Raw total energy
-91.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.2830
Total magnetisation
-0.0059
μB

Additional Information

Prototype ID

A2B5C12_52_spg12

Decomposition

Ho7Er2 HoEr5 Zr

Computed at

2022-02-08 16:23:09.753648

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: agm003372004).

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 agm003372004
data_agm003372004
_cell_length_a     7.32677
_cell_length_b     9.68906
_cell_length_c     9.42552
_cell_angle_alpha  72.16739
_cell_angle_beta   90.00000
_cell_angle_gamma  112.21574
_cell_volume       584.56986
_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 0.98184 0.96368 0.19090 1.00000
  Ho2 Ho 0.08899 0.68669 0.87702 1.00000
  Ho3 Ho 0.59770 0.68669 0.87702 1.00000
  Ho4 Ho 0.09010 0.68405 0.50675 1.00000
  Ho5 Ho 0.59395 0.68405 0.50675 1.00000
  Ho6 Ho 0.49489 0.98978 0.68446 1.00000
  Ho7 Ho 0.50511 0.01022 0.31554 1.00000
  Ho8 Ho 0.90990 0.31595 0.49325 1.00000
  Ho9 Ho 0.40605 0.31595 0.49325 1.00000
  Ho10 Ho 0.91101 0.31331 0.12298 1.00000
  Ho11 Ho 0.40230 0.31331 0.12298 1.00000
  Ho12 Ho 0.01816 0.03632 0.80910 1.00000
  Er1 Er 0.20127 0.40254 0.78854 1.00000
  Er2 Er 0.31417 0.62834 0.20981 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.68583 0.37166 0.79019 1.00000
  Er5 Er 0.79873 0.59746 0.21146 1.00000
  Zr1 Zr 0.67600 1.00000 0.00000 1.00000
  Zr2 Zr 0.32400 0.00000 1.00000 1.00000
Get direct link