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Ho4ZnAg3

Alexandria ALEX

Alex-ID: agm005941345 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho4ZnAg3
Alex-ID
agm005941345
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.66
ų
Cell a
3.5871
Å
Cell b
3.5871
Å
Cell c
14.5064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ZnAg3
Zn
1.00 · 12.5%
Ho
4.00 · 50.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.3350
eV/atom
Corrected total energy
-30.8262
eV
Raw total energy
-30.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Ho3ZnAg2 Ho5ZnAg4

Computed at

2023-10-09 02:17:57.776560

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: agm005941345).

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 agm005941345
data_agm005941345
_cell_length_a     3.58715
_cell_length_b     3.58715
_cell_length_c     14.50643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.66356
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.88033 1.00000
  Ho2 Ho 0.00000 0.00000 0.11967 1.00000
  Ho3 Ho 0.00000 0.00000 0.37302 1.00000
  Ho4 Ho 0.00000 0.00000 0.62698 1.00000
  Ag1 Ag 0.50000 0.50000 0.24589 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.75411 1.00000
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