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HfInAg2

Alexandria ALEX

Alex-ID: agm005687908 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
HfInAg2
Alex-ID
agm005687908
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
164.37
ų
Cell a
4.7879
Å
Cell b
4.7879
Å
Cell c
8.2826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfInAg2
Hf
2.00 · 25.0%
In
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
0.1754
eV/atom
Corrected total energy
-35.4476
eV
Raw total energy
-35.4476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

InAg7 Hf2In5 HfAg

Computed at

2023-07-11 18:01:09.630770

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: agm005687908).

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 agm005687908
data_agm005687908
_cell_length_a     4.78792
_cell_length_b     4.78792
_cell_length_c     8.28256
_cell_angle_alpha  89.99987
_cell_angle_beta   89.99989
_cell_angle_gamma  120.03662
_cell_volume       164.37188
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33344 0.66656 0.75000 1.00000
  In2 In 0.66656 0.33344 0.25000 1.00000
  Ag1 Ag 0.33328 0.66672 0.09019 1.00000
  Ag2 Ag 0.66672 0.33328 0.59019 1.00000
  Ag3 Ag 0.66672 0.33328 0.90981 1.00000
  Ag4 Ag 0.33328 0.66672 0.40981 1.00000
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