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Hf3Zr3Co4

Alexandria ALEX

Alex-ID: agm005688522 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Hf3Zr3Co4
Alex-ID
agm005688522
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
173.37
ų
Cell a
3.3886
Å
Cell b
7.1530
Å
Cell c
7.1530
Å
α angle
89.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr3Co4
Hf
3.00 · 30.0%
Zr
3.00 · 30.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-86.4722
eV
Raw total energy
-86.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
11.5876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Zr3Co HfCo

Computed at

2023-06-29 08:25:32.087594

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: agm005688522).

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 agm005688522
data_agm005688522
_cell_length_a     3.38865
_cell_length_b     7.15303
_cell_length_c     7.15299
_cell_angle_alpha  89.36455
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.37141
_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 0.49861 0.00243 1.00000
  Hf2 Hf 0.00000 0.99757 0.50139 1.00000
  Hf3 Hf 0.50000 0.16792 0.83208 1.00000
  Zr1 Zr 0.50000 0.83467 0.16533 1.00000
  Zr2 Zr 0.50000 0.33062 0.33595 1.00000
  Zr3 Zr 0.50000 0.66405 0.66938 1.00000
  Co1 Co 0.00000 0.62837 0.37162 1.00000
  Co2 Co 0.00000 0.37054 0.62946 1.00000
  Co3 Co 0.00000 0.87675 0.86910 1.00000
  Co4 Co 0.00000 0.13089 0.12325 1.00000
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