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Hf3Ta2Ag3

Alexandria ALEX

Alex-ID: agm009304232 · Space group: Immm (#71)

Basic Information

Formula
Hf3Ta2Ag3
Alex-ID
agm009304232
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.80
ų
Cell a
10.4638
Å
Cell b
10.4638
Å
Cell c
10.4638
Å
α angle
162.92
°
β angle
152.20
°
γ angle
32.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ta2Ag3
Hf
3.00 · 37.5%
Ta
2.00 · 25.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-61.0801
eV
Raw total energy
-61.0801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_229_spg2

Decomposition

Ta HfAg

Computed at

2024-06-24 11:29:05.045254

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: agm009304232).

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 agm009304232
data_agm009304232
_cell_length_a     10.46384
_cell_length_b     10.46384
_cell_length_c     10.46384
_cell_angle_alpha  162.92462
_cell_angle_beta   152.19732
_cell_angle_gamma  32.80932
_cell_volume       156.80398
_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 0.63037 0.63037 0.00000 1.00000
  Hf2 Hf 0.36963 0.36963 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.24858 0.74858 0.50000 1.00000
  Ta2 Ta 0.75142 0.25142 0.50000 1.00000
  Ag1 Ag 0.12651 0.12651 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.87349 0.87349 0.00000 1.00000
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