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ZrFe5P3

Alexandria ALEX

Alex-ID: agm012632902 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrFe5P3
Alex-ID
agm012632902
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
213.39
ų
Cell a
3.6127
Å
Cell b
6.7141
Å
Cell c
8.9467
Å
α angle
79.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe5P3
Zr
2.00 · 11.1%
Fe
10.00 · 55.6%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.7400
eV/atom
Corrected total energy
-147.5021
eV
Raw total energy
-147.5021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
14.2145
Total magnetisation
4.9169
μB

Additional Information

Prototype ID

AB3C5_88_spg11

Decomposition

Zr2Fe12P7 Zr5Fe19P12

Computed at

2024-09-13 12:45:47.205738

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: agm012632902).

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 agm012632902
data_agm012632902
_cell_length_a     3.61267
_cell_length_b     6.71407
_cell_length_c     8.94668
_cell_angle_alpha  79.52278
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.39011
_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
  Zr1 Zr 0.75000 0.19460 0.21413 1.00000
  Zr2 Zr 0.25000 0.80540 0.78587 1.00000
  Fe1 Fe 0.75000 0.46592 0.90444 1.00000
  Fe2 Fe 0.25000 0.53408 0.09556 1.00000
  Fe3 Fe 0.75000 0.07962 0.90521 1.00000
  Fe4 Fe 0.25000 0.92038 0.09479 1.00000
  Fe5 Fe 0.75000 0.37439 0.49025 1.00000
  Fe6 Fe 0.25000 0.62561 0.50975 1.00000
  Fe7 Fe 0.75000 0.87709 0.50836 1.00000
  Fe8 Fe 0.25000 0.12291 0.49164 1.00000
  Fe9 Fe 0.75000 0.69016 0.27717 1.00000
  Fe10 Fe 0.25000 0.30984 0.72283 1.00000
  P1 P 0.75000 0.74440 0.02216 1.00000
  P2 P 0.25000 0.25560 0.97784 1.00000
  P3 P 0.75000 0.56866 0.66131 1.00000
  P4 P 0.25000 0.43134 0.33869 1.00000
  P5 P 0.75000 0.10159 0.66177 1.00000
  P6 P 0.25000 0.89841 0.33823 1.00000
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