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Hf3Fe7P4

Alexandria ALEX

Alex-ID: agm008537802 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Fe7P4
Alex-ID
agm008537802
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.30
ų
Cell a
7.1166
Å
Cell b
7.1166
Å
Cell c
8.5122
Å
α angle
56.37
°
β angle
56.37
°
γ angle
29.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Fe7P4
Hf
3.00 · 21.4%
Fe
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-121.5431
eV
Raw total energy
-121.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.3676
Total magnetisation
1.5634
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

HfFeP Hf5Fe19P12 Fe

Computed at

2024-11-01 00:57:43.019684

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: agm008537802).

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 agm008537802
data_agm008537802
_cell_length_a     7.11660
_cell_length_b     7.11660
_cell_length_c     8.51218
_cell_angle_alpha  56.36801
_cell_angle_beta   56.36801
_cell_angle_gamma  29.74720
_cell_volume       175.29793
_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 0.32237 0.32237 0.67661 1.00000
  Hf2 Hf 0.67763 0.67763 0.32339 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.31152 0.31152 0.02880 1.00000
  Fe2 Fe 0.49105 0.49105 0.28548 1.00000
  Fe3 Fe 0.83944 0.83944 0.42486 1.00000
  Fe4 Fe 0.68848 0.68848 0.97120 1.00000
  Fe5 Fe 0.16056 0.16056 0.57514 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50895 0.50895 0.71452 1.00000
  P1 P 0.66518 0.66518 0.72816 1.00000
  P2 P 0.33482 0.33482 0.27184 1.00000
  P3 P 0.88767 0.88767 0.82964 1.00000
  P4 P 0.11233 0.11233 0.17036 1.00000
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