Zr3(AsO5)4

Alexandria ALEX

Alex-ID: agm005226725 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Zr3(AsO5)4

Alex-ID

agm005226725

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

456.48

Å³

Cell a

5.6568

Cell b

9.0196

Cell c

9.6073

α angle

111.32

β angle

90.54

γ angle

91.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr3(AsO5)4

3.00 · 11.1%

4.00 · 14.8%

20.00 · 74.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1907

eV/atom

Corrected total energy

-202.5916

Raw total energy

-188.5458

Electronic Structure

Indirect band gap

0.6252

Direct band gap

0.6252

DOS at Fermi level

-0.9921

Total magnetisation

4.0236

μB

Additional Information

Prototype ID

A3B4C20_1_spg2

Decomposition

Zr3(AsO5)4

Computed at

2022-12-13 02:11:46.834078

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: agm005226725).

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 agm005226725
data_agm005226725
_cell_length_a     5.65682
_cell_length_b     9.01958
_cell_length_c     9.60731
_cell_angle_alpha  111.32458
_cell_angle_beta   90.54289
_cell_angle_gamma  91.02674
_cell_volume       456.48419
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.72532 0.27348 0.57484 1.00000
  Zr3 Zr 0.27468 0.72652 0.42516 1.00000
  As1 As 0.23700 0.13403 0.70667 1.00000
  As2 As 0.76300 0.86597 0.29333 1.00000
  As3 As 0.79203 0.68772 0.65573 1.00000
  As4 As 0.20797 0.31228 0.34427 1.00000
  O1 O 0.18023 0.08170 0.86034 1.00000
  O2 O 0.81977 0.91830 0.13966 1.00000
  O3 O 0.50871 0.22600 0.73451 1.00000
  O4 O 0.49129 0.77400 0.26549 1.00000
  O5 O 0.23428 0.96668 0.55069 1.00000
  O6 O 0.76572 0.03332 0.44931 1.00000
  O7 O 0.02071 0.26225 0.70377 1.00000
  O8 O 0.97929 0.73775 0.29623 1.00000
  O9 O 0.41493 0.26886 0.45162 1.00000
  O10 O 0.58507 0.73114 0.54838 1.00000
  O11 O 0.71199 0.52150 0.69076 1.00000
  O12 O 0.28801 0.47850 0.30924 1.00000
  O13 O 0.80726 0.84206 0.82875 1.00000
  O14 O 0.19274 0.15794 0.17125 1.00000
  O15 O 0.06917 0.67419 0.58555 1.00000
  O16 O 0.93083 0.32581 0.41445 1.00000
  O17 O 0.28491 0.79350 0.96390 1.00000
  O18 O 0.71509 0.20650 0.03610 1.00000
  O19 O 0.73389 0.34989 0.06027 1.00000
  O20 O 0.26611 0.65011 0.93973 1.00000

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