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Ho2Hf2Zn3

Alexandria ALEX

Alex-ID: agm011494640 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Hf2Zn3
Alex-ID
agm011494640
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.52
ų
Cell a
13.2137
Å
Cell b
13.2137
Å
Cell c
13.2137
Å
α angle
165.35
°
β angle
165.35
°
γ angle
20.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Hf2Zn3
Ho
2.00 · 28.6%
Hf
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-34.5634
eV
Raw total energy
-34.5634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
6.5977
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Hf2Zn HoZn

Computed at

2025-06-06 12:55:11

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: agm011494640).

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 agm011494640
data_agm011494640
_cell_length_a     13.21371
_cell_length_b     13.21371
_cell_length_c     13.21371
_cell_angle_alpha  165.35184
_cell_angle_beta   165.35184
_cell_angle_gamma  20.77284
_cell_volume       147.52089
_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 0.42601 0.42601 0.00000 1.00000
  Ho2 Ho 0.57399 0.57399 1.00000 1.00000
  Hf1 Hf 0.28752 0.28752 0.00000 1.00000
  Hf2 Hf 0.71248 0.71248 0.00000 1.00000
  Zn1 Zn 0.14841 0.14841 1.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.85159 0.85159 0.00000 1.00000
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