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ZrP3

Alexandria ALEX

Alex-ID: agm002232615 · Space group: P-1 (#2)

Basic Information

Formula
ZrP3
Alex-ID
agm002232615
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.27
ų
Cell a
5.2813
Å
Cell b
5.1236
Å
Cell c
5.2203
Å
α angle
71.71
°
β angle
81.42
°
γ angle
83.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrP3
P
6.00 · 75.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-0.5196
eV/atom
Corrected total energy
-53.7121
eV
Raw total energy
-53.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1313
eV
DOS at Fermi level
2.5161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_497_spg2

Decomposition

ZrP2 P

Computed at

2018-07-04 21:50:52

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: agm002232615).

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 agm002232615
data_agm002232615
_cell_length_a     5.28128
_cell_length_b     5.12362
_cell_length_c     5.22033
_cell_angle_alpha  71.71088
_cell_angle_beta   81.41693
_cell_angle_gamma  83.38747
_cell_volume       132.26883
_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 0.57771 0.78065 0.06409 1.00000
  P2 P 0.42229 0.21935 0.93591 1.00000
  P3 P 0.98830 0.23339 0.98880 1.00000
  P4 P 0.01170 0.76661 0.01120 1.00000
  P5 P 0.21638 0.82268 0.58351 1.00000
  P6 P 0.78362 0.17732 0.41649 1.00000
  Zr1 Zr 0.72771 0.61499 0.61872 1.00000
  Zr2 Zr 0.27229 0.38501 0.38128 1.00000
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