Navigation

HEAS Data Platform · Materials Science Database

HoEr2Zr

Alexandria ALEX

Alex-ID: agm003624424 · Space group: R3m (#160)

Basic Information

Formula
HoEr2Zr
Alex-ID
agm003624424
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
228.17
ų
Cell a
3.4435
Å
Cell b
5.9706
Å
Cell c
11.2717
Å
α angle
85.04
°
β angle
98.75
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2Zr
Ho
2.00 · 25.0%
Er
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
0.0535
eV/atom
Corrected total energy
-44.0767
eV
Raw total energy
-44.0767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2081_spg6

Decomposition

Ho7Er2 HoEr5 Zr

Computed at

2022-04-15 09:37:43.657817

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: agm003624424).

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 agm003624424
data_agm003624424
_cell_length_a     3.44351
_cell_length_b     5.97063
_cell_length_c     11.27173
_cell_angle_alpha  85.03712
_cell_angle_beta   98.75178
_cell_angle_gamma  89.98899
_cell_volume       228.16786
_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 0.54257 0.93890 0.57206 1.00000
  Ho2 Ho 0.04288 0.43874 0.57233 1.00000
  Er1 Er 0.17485 0.72841 0.83443 1.00000
  Er2 Er 0.91088 0.15091 0.30698 1.00000
  Er3 Er 0.41088 0.65071 0.30747 1.00000
  Er4 Er 0.67494 0.22825 0.83498 1.00000
  Zr1 Zr 0.79135 0.85578 0.06933 1.00000
  Zr2 Zr 0.29134 0.35814 0.06940 1.00000
Get direct link