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HoErZn6

Alexandria ALEX

Alex-ID: agm005806360 · Space group: Amm2 (#38)

Basic Information

Formula
HoErZn6
Alex-ID
agm005806360
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
147.85
ų
Cell a
4.3961
Å
Cell b
6.0901
Å
Cell c
6.0901
Å
α angle
114.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErZn6
Ho
1.00 · 12.5%
Er
1.00 · 12.5%
Zn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-19.2778
eV
Raw total energy
-19.2778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
3.2456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_547_spg38

Decomposition

ErZn3 HoZn3

Computed at

2023-07-25 09:02:09.934702

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: agm005806360).

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 agm005806360
data_agm005806360
_cell_length_a     4.39611
_cell_length_b     6.09013
_cell_length_c     6.09013
_cell_angle_alpha  114.93656
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.85005
_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 0.39404 0.60596 1.00000
  Er1 Er 0.00000 0.10572 0.89428 1.00000
  Zn1 Zn 0.00000 0.04226 0.36911 1.00000
  Zn2 Zn 0.00000 0.63089 0.95774 1.00000
  Zn3 Zn 0.00000 0.58821 0.41179 1.00000
  Zn4 Zn 0.50000 0.45682 0.13062 1.00000
  Zn5 Zn 0.50000 0.86938 0.54318 1.00000
  Zn6 Zn 0.50000 0.91238 0.08762 1.00000
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