Li2ZrCr(AsO4)3

Alexandria ALEX

Alex-ID: agm011194643 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

Li2ZrCr(AsO4)3

Alex-ID

agm011194643

Elements

Sites

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

1,076.92

Å³

Cell a

9.1665

Cell b

9.1999

Cell c

12.7701

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2ZrCr(AsO4)3

8.00 · 10.5%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0114

eV/atom

Formation energy

-2.2764

eV/atom

Corrected total energy

-554.7894

Raw total energy

-513.0275

Electronic Structure

Indirect band gap

2.4806

Direct band gap

2.4806

DOS at Fermi level

0.0000

Total magnetisation

11.8934

μB

Additional Information

Prototype ID

ABC2D3E12_2_spg33

Decomposition

LiCrAs2O7 LiAsO3 Li2Cr3AsO8 LiZr2(AsO4)3

Computed at

2024-07-21 15:58:00.380576

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: agm011194643).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011194643
data_agm011194643
_cell_length_a     9.16651
_cell_length_b     9.19992
_cell_length_c     12.77009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1076.91562
_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
  Li1 Li 0.46985 0.78209 0.68772 1.00000
  Li2 Li 0.53385 0.27745 0.81846 1.00000
  Li3 Li 0.53015 0.21791 0.18772 1.00000
  Li4 Li 0.46615 0.72255 0.31846 1.00000
  Li5 Li 0.03385 0.22255 0.31846 1.00000
  Li6 Li 0.96985 0.71791 0.18772 1.00000
  Li7 Li 0.96615 0.77745 0.81846 1.00000
  Li8 Li 0.03015 0.28209 0.68772 1.00000
  Zr1 Zr 0.50183 0.46798 0.61636 1.00000
  Zr2 Zr 0.49817 0.53202 0.11636 1.00000
  Zr3 Zr 0.00183 0.03202 0.11636 1.00000
  Zr4 Zr 0.99817 0.96798 0.61636 1.00000
  Cr1 Cr 0.49603 0.96642 0.88532 1.00000
  Cr2 Cr 0.50397 0.03358 0.38532 1.00000
  Cr3 Cr 0.99603 0.53358 0.38532 1.00000
  Cr4 Cr 0.00397 0.46642 0.88532 1.00000
  As1 As 0.71188 0.75236 0.49302 1.00000
  As2 As 0.28812 0.24764 0.99302 1.00000
  As3 As 0.78812 0.25236 0.49302 1.00000
  As4 As 0.21188 0.74764 0.99302 1.00000
  As5 As 0.65465 0.61348 0.85528 1.00000
  As6 As 0.36061 0.10228 0.64715 1.00000
  As7 As 0.34535 0.38652 0.35528 1.00000
  As8 As 0.63939 0.89772 0.14715 1.00000
  As9 As 0.86061 0.39772 0.14715 1.00000
  As10 As 0.15465 0.88652 0.35528 1.00000
  As11 As 0.13939 0.60228 0.64715 1.00000
  As12 As 0.84535 0.11348 0.85528 1.00000
  O1 O 0.60565 0.56872 0.98034 1.00000
  O2 O 0.40850 0.05091 0.52495 1.00000
  O3 O 0.39435 0.43128 0.48034 1.00000
  O4 O 0.59150 0.94909 0.02495 1.00000
  O5 O 0.90850 0.44909 0.02495 1.00000
  O6 O 0.10565 0.93128 0.48034 1.00000
  O7 O 0.09150 0.55091 0.52495 1.00000
  O8 O 0.89435 0.06872 0.98034 1.00000
  O9 O 0.59853 0.67129 0.58515 1.00000
  O10 O 0.40374 0.16317 0.90749 1.00000
  O11 O 0.40147 0.32871 0.08515 1.00000
  O12 O 0.59626 0.83683 0.40749 1.00000
  O13 O 0.90374 0.33683 0.40749 1.00000
  O14 O 0.09853 0.82871 0.08515 1.00000
  O15 O 0.09626 0.66317 0.90749 1.00000
  O16 O 0.90147 0.17129 0.58515 1.00000
  O17 O 0.58851 0.78084 0.82135 1.00000
  O18 O 0.42689 0.27100 0.68221 1.00000
  O19 O 0.41149 0.21916 0.32135 1.00000
  O20 O 0.57311 0.72900 0.18221 1.00000
  O21 O 0.92689 0.22900 0.18221 1.00000
  O22 O 0.08851 0.71916 0.32135 1.00000
  O23 O 0.07311 0.77100 0.68221 1.00000
  O24 O 0.91149 0.28084 0.82135 1.00000
  O25 O 0.30825 0.87061 0.92368 1.00000
  O26 O 0.68898 0.37368 0.56449 1.00000
  O27 O 0.69175 0.12939 0.42368 1.00000
  O28 O 0.31102 0.62632 0.06449 1.00000
  O29 O 0.18898 0.12632 0.06449 1.00000
  O30 O 0.80825 0.62939 0.42368 1.00000
  O31 O 0.81102 0.87368 0.56449 1.00000
  O32 O 0.19175 0.37061 0.92368 1.00000
  O33 O 0.42454 0.97394 0.73268 1.00000
  O34 O 0.57396 0.48277 0.77730 1.00000
  O35 O 0.57546 0.02606 0.23268 1.00000
  O36 O 0.42604 0.51723 0.27730 1.00000
  O37 O 0.07396 0.01723 0.27730 1.00000
  O38 O 0.92454 0.52606 0.23268 1.00000
  O39 O 0.92604 0.98277 0.77730 1.00000
  O40 O 0.07546 0.47394 0.73268 1.00000
  O41 O 0.32668 0.61400 0.65879 1.00000
  O42 O 0.66107 0.10782 0.83827 1.00000
  O43 O 0.67332 0.38600 0.15879 1.00000
  O44 O 0.33893 0.89218 0.33827 1.00000
  O45 O 0.16107 0.39218 0.33827 1.00000
  O46 O 0.82668 0.88600 0.15879 1.00000
  O47 O 0.83893 0.60782 0.83827 1.00000
  O48 O 0.17332 0.11400 0.65879 1.00000

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