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Ho2Sc3Zn2

Alexandria ALEX

Alex-ID: agm011986540 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2Sc3Zn2
Alex-ID
agm011986540
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.37
ų
Cell a
14.3971
Å
Cell b
14.3971
Å
Cell c
14.3971
Å
α angle
166.55
°
β angle
166.55
°
γ angle
19.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sc3Zn2
Ho
2.00 · 28.6%
Sc
3.00 · 42.9%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-31.9922
eV
Raw total energy
-31.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2046
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Sc2Zn Ho2Zn Ho

Computed at

2025-06-21 10:31:58

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: agm011986540).

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 agm011986540
data_agm011986540
_cell_length_a     14.39712
_cell_length_b     14.39712
_cell_length_c     14.39712
_cell_angle_alpha  166.55250
_cell_angle_beta   166.55250
_cell_angle_gamma  19.06181
_cell_volume       161.37417
_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 0.29566 0.29566 0.00000 1.00000
  Ho2 Ho 0.70434 0.70434 0.00000 1.00000
  Sc1 Sc 0.11749 0.11749 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.88251 0.88251 0.00000 1.00000
  Zn1 Zn 0.44168 0.44168 0.00000 1.00000
  Zn2 Zn 0.55832 0.55832 0.00000 1.00000
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