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Hf3Co7P2

Alexandria ALEX

Alex-ID: agm101664483 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Co7P2
Alex-ID
agm101664483
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.95
ų
Cell a
7.8429
Å
Cell b
7.8429
Å
Cell c
7.8429
Å
α angle
36.79
°
β angle
36.79
°
γ angle
36.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co7P2
Hf
3.00 · 25.0%
Co
7.00 · 58.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-97.2992
eV
Raw total energy
-97.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3580
Total magnetisation
0.6284
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Hf6Co23 HfCoP Co

Computed at

2025-05-17 08:57:45

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: agm101664483).

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 agm101664483
data_agm101664483
_cell_length_a     7.84287
_cell_length_b     7.84287
_cell_length_c     7.84287
_cell_angle_alpha  36.78633
_cell_angle_beta   36.78633
_cell_angle_gamma  36.78633
_cell_volume       154.94778
_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 0.00000 0.00000 1.00000
  Hf2 Hf 0.85883 0.85883 0.85883 1.00000
  Hf3 Hf 0.14117 0.14117 0.14117 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.42246 0.42246 0.92273 1.00000
  Co3 Co 0.92273 0.42246 0.42246 1.00000
  Co4 Co 0.42246 0.92273 0.42246 1.00000
  Co5 Co 0.57754 0.57754 0.07727 1.00000
  Co6 Co 0.57754 0.07727 0.57754 1.00000
  Co7 Co 0.07727 0.57754 0.57754 1.00000
  P1 P 0.66637 0.66637 0.66637 1.00000
  P2 P 0.33363 0.33363 0.33363 1.00000
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