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HoZnAg

Alexandria ALEX

Alex-ID: agm002246348 · Space group: P-62m (#189)

Basic Information

Formula
HoZnAg
Alex-ID
agm002246348
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
188.78
ų
Cell a
3.7671
Å
Cell b
7.6070
Å
Cell c
7.6070
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZnAg
Zn
3.00 · 33.3%
Ho
3.00 · 33.3%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.3074
eV/atom
Corrected total energy
-28.8904
eV
Raw total energy
-28.8904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

HoZn2 HoAg2

Computed at

2018-07-09 01:01:07

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: agm002246348).

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 agm002246348
data_agm002246348
_cell_length_a     3.76709
_cell_length_b     7.60698
_cell_length_c     7.60698
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.78232
_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
  Zn1 Zn 0.00000 0.26396 0.00000 1.00000
  Zn2 Zn 0.00000 0.73604 0.73604 1.00000
  Zn3 Zn 0.00000 0.00000 0.26396 1.00000
  Ho1 Ho 0.50000 0.59918 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.59918 1.00000
  Ho3 Ho 0.50000 0.40082 0.40082 1.00000
  Ag1 Ag 0.00000 0.33333 0.66667 1.00000
  Ag2 Ag 0.00000 0.66667 0.33333 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
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