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Zr3P2

Alexandria ALEX

Alex-ID: agm005508124 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr3P2
Alex-ID
agm005508124
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
186.40
ų
Cell a
7.9678
Å
Cell b
7.3891
Å
Cell c
5.4188
Å
α angle
75.19
°
β angle
63.71
°
γ angle
41.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3P2
Zr
6.00 · 60.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3552
eV/atom
Formation energy
-0.8959
eV/atom
Corrected total energy
-81.8874
eV
Raw total energy
-81.8874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.8598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

Zr3P2

Computed at

2023-03-20 12:23:46.054396

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: agm005508124).

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 agm005508124
data_agm005508124
_cell_length_a     7.96781
_cell_length_b     7.38910
_cell_length_c     5.41878
_cell_angle_alpha  75.18528
_cell_angle_beta   63.70707
_cell_angle_gamma  41.10765
_cell_volume       186.39729
_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 0.41307 0.36904 0.72485 1.00000
  Zr2 Zr 0.49304 0.72485 0.36904 1.00000
  Zr3 Zr 0.88096 0.83693 0.75696 1.00000
  Zr4 Zr 0.52515 0.75696 0.83693 1.00000
  Zr5 Zr 0.89751 0.10249 0.10249 1.00000
  Zr6 Zr 0.14751 0.35249 0.35249 1.00000
  P1 P 0.32353 0.57503 0.22859 1.00000
  P2 P 0.87285 0.22859 0.57503 1.00000
  P3 P 0.67497 0.92647 0.37715 1.00000
  P4 P 0.02141 0.37715 0.92647 1.00000
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