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Hf3Co7Pd4

Alexandria ALEX

Alex-ID: agm008654480 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Co7Pd4
Alex-ID
agm008654480
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.04
ų
Cell a
6.3991
Å
Cell b
6.3991
Å
Cell c
10.2448
Å
α angle
59.47
°
β angle
59.47
°
γ angle
35.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co7Pd4
Hf
3.00 · 21.4%
Co
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2214
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-103.9746
eV
Raw total energy
-103.9746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.7064
Total magnetisation
9.7113
μB

Additional Information

Prototype ID

A3B4C7_54_spg12

Decomposition

Hf6Co23 HfPd3 Co

Computed at

2024-05-28 18:21:27.822347

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: agm008654480).

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 agm008654480
data_agm008654480
_cell_length_a     6.39906
_cell_length_b     6.39906
_cell_length_c     10.24483
_cell_angle_alpha  59.46994
_cell_angle_beta   59.46994
_cell_angle_gamma  35.08067
_cell_volume       204.03591
_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 0.69743 0.69743 0.27225 1.00000
  Hf2 Hf 0.30257 0.30257 0.72775 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.69297 0.69297 0.99463 1.00000
  Co2 Co 0.56238 0.56238 0.57102 1.00000
  Co3 Co 0.18787 0.18787 0.53233 1.00000
  Co4 Co 0.30703 0.30703 0.00537 1.00000
  Co5 Co 0.81213 0.81213 0.46767 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
  Co7 Co 0.43762 0.43762 0.42898 1.00000
  Pd1 Pd 0.37991 0.37991 0.22526 1.00000
  Pd2 Pd 0.62009 0.62009 0.77474 1.00000
  Pd3 Pd 0.05842 0.05842 0.21774 1.00000
  Pd4 Pd 0.94158 0.94158 0.78226 1.00000
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