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Zr3(FeP)4

Alexandria ALEX

Alex-ID: agm009688501 · Space group: Immm (#71)

Basic Information

Formula
Zr3(FeP)4
Alex-ID
agm009688501
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.66
ų
Cell a
11.5828
Å
Cell b
11.5828
Å
Cell c
11.5828
Å
α angle
162.10
°
β angle
161.10
°
γ angle
26.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(FeP)4
Zr
3.00 · 27.3%
Fe
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.9118
eV/atom
Corrected total energy
-91.1644
eV
Raw total energy
-91.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
8.9557
Total magnetisation
2.3523
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

ZrFeP Zr5Fe19P12 ZrP

Computed at

2024-03-31 17:03:17

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: agm009688501).

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 agm009688501
data_agm009688501
_cell_length_a     11.58278
_cell_length_b     11.58278
_cell_length_c     11.58278
_cell_angle_alpha  162.09533
_cell_angle_beta   161.10424
_cell_angle_gamma  26.14540
_cell_volume       154.66131
_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 0.64918 0.14918 0.50000 1.00000
  Zr2 Zr 0.35082 0.85082 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.09493 0.59493 0.50000 1.00000
  Fe2 Fe 0.25018 0.25018 0.00000 1.00000
  Fe3 Fe 0.74982 0.74982 0.00000 1.00000
  Fe4 Fe 0.90507 0.40507 0.50000 1.00000
  P1 P 0.55251 0.55251 0.00000 1.00000
  P2 P 0.44749 0.44749 0.00000 1.00000
  P3 P 0.80615 0.30615 0.50000 1.00000
  P4 P 0.19385 0.69385 0.50000 1.00000
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