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HfCrAg2

Alexandria ALEX

Alex-ID: agm002820195 · Space group: I-42d (#122)

Basic Information

Formula
HfCrAg2
Alex-ID
agm002820195
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.37
ų
Cell a
3.8776
Å
Cell b
3.8776
Å
Cell c
10.4981
Å
α angle
79.36
°
β angle
79.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrAg2
Cr
2.00 · 25.0%
Hf
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6474
eV/atom
Formation energy
0.5753
eV/atom
Corrected total energy
-45.9566
eV
Raw total energy
-45.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.1625
Total magnetisation
5.6133
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfCr2 Ag HfAg

Computed at

2016-01-11 17:56:15

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: agm002820195).

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 agm002820195
data_agm002820195
_cell_length_a     3.87762
_cell_length_b     3.87762
_cell_length_c     10.49811
_cell_angle_alpha  79.35743
_cell_angle_beta   79.35743
_cell_angle_gamma  90.00000
_cell_volume       152.36984
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.61648 0.12500 0.25000 1.00000
  Ag2 Ag 0.13352 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.38352 0.75000 1.00000
  Ag4 Ag 0.87500 0.86648 0.75000 1.00000
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