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Zr3P

Alexandria ALEX

Alex-ID: agm005497403 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3P
Alex-ID
agm005497403
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.86
ų
Cell a
9.8557
Å
Cell b
9.8557
Å
Cell c
9.8557
Å
α angle
156.03
°
β angle
156.03
°
γ angle
34.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3P
Zr
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4746
eV/atom
Formation energy
-0.3881
eV/atom
Corrected total energy
-65.2134
eV
Raw total energy
-65.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Zr3P

Computed at

2023-03-19 03:21:35.648343

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: agm005497403).

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 agm005497403
data_agm005497403
_cell_length_a     9.85567
_cell_length_b     9.85567
_cell_length_c     9.85567
_cell_angle_alpha  156.02872
_cell_angle_beta   156.02872
_cell_angle_gamma  34.15738
_cell_volume       157.85753
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.75000 0.25000 0.50000 1.00000
  Zr4 Zr 0.25000 0.75000 0.50000 1.00000
  Zr5 Zr 0.87616 0.87616 0.00000 1.00000
  Zr6 Zr 0.12384 0.12384 0.00000 1.00000
  P1 P 0.61281 0.61281 0.00000 1.00000
  P2 P 0.38719 0.38719 0.00000 1.00000
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