Zr(PO3)3

Alexandria ALEX

Alex-ID: agm005998499 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zr(PO3)3

Alex-ID

agm005998499

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

389.44

Å³

Cell a

6.8414

Cell b

7.8192

Cell c

8.8246

α angle

75.50

β angle

67.19

γ angle

64.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1607

eV/atom

Formation energy

-2.7661

eV/atom

Corrected total energy

-210.7222

Raw total energy

-198.0810

Electronic Structure

Indirect band gap

0.1609

Direct band gap

0.1906

DOS at Fermi level

5.3316

Total magnetisation

2.0034

μB

Additional Information

Prototype ID

AB3C9_344_spg9

Decomposition

Zr(PO3)4 ZrP2O7 P

Computed at

2023-08-10 07:22:59.189840

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: agm005998499).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005998499
data_agm005998499
_cell_length_a     6.84138
_cell_length_b     7.81922
_cell_length_c     8.82462
_cell_angle_alpha  75.50041
_cell_angle_beta   67.19289
_cell_angle_gamma  64.05731
_cell_volume       389.44480
_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 0.01217 0.49749 0.99628 1.00000
  Zr2 Zr 0.49406 0.99749 0.49628 1.00000
  P1 P 0.80094 0.53663 0.66581 1.00000
  P2 P 0.99661 0.03663 0.16581 1.00000
  P3 P 0.00106 0.96260 0.83124 1.00000
  P4 P 0.20509 0.46260 0.33124 1.00000
  P5 P 0.58356 0.25125 0.73492 1.00000
  P6 P 0.43027 0.75125 0.23492 1.00000
  O1 O 0.35401 0.25432 0.33828 1.00000
  O2 O 0.05339 0.75432 0.83828 1.00000
  O3 O 0.37001 0.35461 0.86688 1.00000
  O4 O 0.40850 0.85461 0.36688 1.00000
  O5 O 0.15887 0.04613 0.69575 1.00000
  O6 O 0.09925 0.54613 0.19575 1.00000
  O7 O 0.66301 0.67464 0.10989 1.00000
  O8 O 0.55247 0.17464 0.60989 1.00000
  O9 O 0.84328 0.96540 0.31723 1.00000
  O10 O 0.87410 0.46540 0.81723 1.00000
  O11 O 0.61972 0.73323 0.65587 1.00000
  O12 O 0.99118 0.23323 0.15587 1.00000
  O13 O 0.35508 0.57695 0.32519 1.00000
  O14 O 0.74278 0.07695 0.82519 1.00000
  O15 O 0.72181 0.38519 0.63307 1.00000
  O16 O 0.25994 0.88519 0.13307 1.00000
  O17 O 0.95309 0.01905 0.00744 1.00000
  O18 O 0.02042 0.51905 0.50744 1.00000

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