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ZrFeP

Alexandria ALEX

Alex-ID: agm003132467 · Space group: P2_1/c (#14)

Basic Information

Formula
ZrFeP
Alex-ID
agm003132467
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
178.36
ų
Cell a
15.2985
Å
Cell b
5.8089
Å
Cell c
6.3560
Å
α angle
90.00
°
β angle
161.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFeP
P
4.00 · 33.3%
Fe
4.00 · 33.3%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-99.5145
eV
Raw total energy
-99.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.0431
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_43_spg14

Decomposition

ZrFeP

Computed at

2016-03-14 23:36:01

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: agm003132467).

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 agm003132467
data_agm003132467
_cell_length_a     15.29846
_cell_length_b     5.80893
_cell_length_c     6.35602
_cell_angle_alpha  90.00000
_cell_angle_beta   161.59330
_cell_angle_gamma  90.00000
_cell_volume       178.35523
_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
  P1 P 0.07905 0.41504 0.38185 1.00000
  P2 P 0.92095 0.58496 0.61815 1.00000
  P3 P 0.42095 0.91504 0.11815 1.00000
  P4 P 0.57905 0.08496 0.88185 1.00000
  Fe1 Fe 0.17899 0.11585 0.79644 1.00000
  Fe2 Fe 0.82101 0.88415 0.20356 1.00000
  Fe3 Fe 0.32101 0.61585 0.70356 1.00000
  Fe4 Fe 0.67899 0.38415 0.29644 1.00000
  Zr1 Zr 0.81438 0.84531 0.73427 1.00000
  Zr2 Zr 0.18562 0.15469 0.26573 1.00000
  Zr3 Zr 0.68562 0.34531 0.76573 1.00000
  Zr4 Zr 0.31438 0.65469 0.23427 1.00000
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