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Hf2Ag2Pt

Alexandria ALEX

Alex-ID: agm002952275 · Space group: P4/mbm (#127)

Basic Information

Formula
Hf2Ag2Pt
Alex-ID
agm002952275
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
190.37
ų
Cell a
7.2461
Å
Cell b
7.2461
Å
Cell c
3.6257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ag2Pt
Hf
4.00 · 40.0%
Ag
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4299
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-64.0739
eV
Raw total energy
-64.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.4904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

HfAg Ag HfPt

Computed at

2017-07-19 04:24:57

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: agm002952275).

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 agm002952275
data_agm002952275
_cell_length_a     7.24610
_cell_length_b     7.24610
_cell_length_c     3.62565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.36868
_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 0.17496 0.67496 0.50000 1.00000
  Hf2 Hf 0.67496 0.82504 0.50000 1.00000
  Hf3 Hf 0.82504 0.32504 0.50000 1.00000
  Hf4 Hf 0.32504 0.17496 0.50000 1.00000
  Ag1 Ag 0.37043 0.87043 0.00000 1.00000
  Ag2 Ag 0.87043 0.62957 0.00000 1.00000
  Ag3 Ag 0.62957 0.12957 0.00000 1.00000
  Ag4 Ag 0.12957 0.37043 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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