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Ca(HfAg)2

Alexandria ALEX

Alex-ID: agm002966428 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca(HfAg)2
Alex-ID
agm002966428
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
223.45
ų
Cell a
8.5964
Å
Cell b
8.5964
Å
Cell c
3.0237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(HfAg)2
Ca
2.00 · 20.0%
Hf
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3542
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-53.6727
eV
Raw total energy
-53.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.5593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Hf2Ag CaAg

Computed at

2016-12-02 23:52:03

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: agm002966428).

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 agm002966428
data_agm002966428
_cell_length_a     8.59643
_cell_length_b     8.59643
_cell_length_c     3.02374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.45045
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.37690 0.87690 0.00000 1.00000
  Hf2 Hf 0.87690 0.62310 0.00000 1.00000
  Hf3 Hf 0.62310 0.12310 0.00000 1.00000
  Hf4 Hf 0.12310 0.37690 0.00000 1.00000
  Ag1 Ag 0.17332 0.67332 0.50000 1.00000
  Ag2 Ag 0.67332 0.82668 0.50000 1.00000
  Ag3 Ag 0.82668 0.32668 0.50000 1.00000
  Ag4 Ag 0.32668 0.17332 0.50000 1.00000
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