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HfCdAg2

Alexandria ALEX

Alex-ID: agm005652926 · Space group: Pmma (#51)

Basic Information

Formula
HfCdAg2
Alex-ID
agm005652926
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
156.39
ų
Cell a
3.0197
Å
Cell b
6.7396
Å
Cell c
7.6843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCdAg2
Hf
2.00 · 25.0%
Cd
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-33.1487
eV
Raw total energy
-33.1487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
4.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_277_spg51

Decomposition

CdAg HfAg

Computed at

2023-07-11 18:20:17.769018

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: agm005652926).

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 agm005652926
data_agm005652926
_cell_length_a     3.01966
_cell_length_b     6.73962
_cell_length_c     7.68428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.38536
_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 0.25000 0.98354 1.00000
  Hf2 Hf 0.00000 0.75000 0.01646 1.00000
  Cd1 Cd 0.00000 0.25000 0.52024 1.00000
  Cd2 Cd 0.00000 0.75000 0.47976 1.00000
  Ag1 Ag 0.50000 0.02224 0.25163 1.00000
  Ag2 Ag 0.50000 0.97776 0.74837 1.00000
  Ag3 Ag 0.50000 0.52224 0.74837 1.00000
  Ag4 Ag 0.50000 0.47776 0.25163 1.00000
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