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Ho2ErZn2

Alexandria ALEX

Alex-ID: agm034945001 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2ErZn2
Alex-ID
agm034945001
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.84
ų
Cell a
10.0097
Å
Cell b
10.0097
Å
Cell c
10.0097
Å
α angle
159.68
°
β angle
159.68
°
γ angle
28.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErZn2
Ho
2.00 · 40.0%
Er
1.00 · 20.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-17.6142
eV
Raw total energy
-17.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4881
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_2227_spg12

Decomposition

Ho7Er2 Ho2Zn HoErZn2

Computed at

2025-03-09 10:02:41

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: agm034945001).

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 agm034945001
data_agm034945001
_cell_length_a     10.00971
_cell_length_b     10.00971
_cell_length_c     10.00971
_cell_angle_alpha  159.68390
_cell_angle_beta   159.68390
_cell_angle_gamma  28.88598
_cell_volume       120.83667
_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 0.81750 0.81750 0.00000 1.00000
  Ho2 Ho 0.18250 0.18250 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.58990 0.58990 0.00000 1.00000
  Zn2 Zn 0.41010 0.41010 0.00000 1.00000
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