Zr(SeO3)3

Alexandria ALEX

Alex-ID: agm005995729 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zr(SeO3)3

Alex-ID

agm005995729

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

436.65

Å³

Cell a

7.4031

Cell b

7.9315

Cell c

9.3052

α angle

70.98

β angle

66.56

γ angle

62.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7398

eV/atom

Corrected total energy

-172.5213

Raw total energy

-159.8801

Electronic Structure

Indirect band gap

3.1444

Direct band gap

3.2226

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_431_spg9

Decomposition

Zr(SeO3)3

Computed at

2023-08-11 14:38:10.128041

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: agm005995729).

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 agm005995729
data_agm005995729
_cell_length_a     7.40306
_cell_length_b     7.93150
_cell_length_c     9.30522
_cell_angle_alpha  70.97953
_cell_angle_beta   66.56225
_cell_angle_gamma  62.17113
_cell_volume       436.64990
_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 0.92064 0.52302 0.03774 1.00000
  Zr2 Zr 0.51861 0.02296 0.53779 1.00000
  Se1 Se 0.80485 0.51249 0.70030 1.00000
  Se2 Se 0.98229 0.01255 0.20020 1.00000
  Se3 Se 0.06093 0.91325 0.76328 1.00000
  Se4 Se 0.26267 0.41324 0.26320 1.00000
  Se5 Se 0.48714 0.26972 0.83608 1.00000
  Se6 Se 0.40701 0.76976 0.33607 1.00000
  O1 O 0.27968 0.27862 0.44683 1.00000
  O2 O 0.99511 0.77846 0.94683 1.00000
  O3 O 0.21898 0.40591 0.87636 1.00000
  O4 O 0.49842 0.90604 0.37648 1.00000
  O5 O 0.29107 0.93382 0.73917 1.00000
  O6 O 0.03608 0.43378 0.23909 1.00000
  O7 O 0.62153 0.68017 0.17805 1.00000
  O8 O 0.52051 0.17998 0.67805 1.00000
  O9 O 0.79329 0.06674 0.37770 1.00000
  O10 O 0.76206 0.56688 0.87776 1.00000
  O11 O 0.73475 0.73771 0.59220 1.00000
  O12 O 0.93517 0.23787 0.09231 1.00000
  O13 O 0.47494 0.31352 0.12301 1.00000
  O14 O 0.08848 0.81371 0.62301 1.00000
  O15 O 0.55424 0.48680 0.73246 1.00000
  O16 O 0.22641 0.98681 0.23242 1.00000
  O17 O 0.87751 0.13558 0.77477 1.00000
  O18 O 0.21231 0.63563 0.27449 1.00000

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