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Hf(FeP3)4

Alexandria ALEX

Alex-ID: agm006013259 · Space group: Im-3 (#204)

Basic Information

Formula
Hf(FeP3)4
Alex-ID
agm006013259
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
231.81
ų
Cell a
6.7027
Å
Cell b
6.7027
Å
Cell c
6.7027
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(FeP3)4
Hf
1.00 · 5.9%
Fe
4.00 · 23.5%
P
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.4961
eV/atom
Corrected total energy
-117.1557
eV
Raw total energy
-117.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_97_spg204

Decomposition

FeP4 HfP2 FeP2

Computed at

2023-08-08 11:02:43.011117

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: agm006013259).

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 agm006013259
data_agm006013259
_cell_length_a     6.70273
_cell_length_b     6.70273
_cell_length_c     6.70273
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47125
_cell_volume       231.81040
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.85143 0.34733 0.19875 1.00000
  P2 P 0.34733 0.49590 0.14857 1.00000
  P3 P 0.80125 0.14857 0.65267 1.00000
  P4 P 0.34733 0.19875 0.85143 1.00000
  P5 P 0.19875 0.85143 0.34733 1.00000
  P6 P 0.65267 0.50410 0.85143 1.00000
  P7 P 0.49590 0.14857 0.34733 1.00000
  P8 P 0.50410 0.85143 0.65267 1.00000
  P9 P 0.65267 0.80125 0.14857 1.00000
  P10 P 0.85143 0.65267 0.50410 1.00000
  P11 P 0.14857 0.34733 0.49590 1.00000
  P12 P 0.14857 0.65267 0.80125 1.00000
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