K3Zr4Mo4(AsO4)12

Alexandria ALEX

Alex-ID: agm010653449 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K3Zr4Mo4(AsO4)12

Alex-ID

agm010653449

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,189.97

Å³

Cell a

9.3578

Cell b

9.6230

Cell c

13.2149

α angle

90.21

β angle

89.59

γ angle

89.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3Zr4Mo4(AsO4)12

3.00 · 4.2%

4.00 · 5.6%

12.00 · 16.9%

48.00 · 67.6%

Energy & Stability

Energy above hull

0.0172

eV/atom

Formation energy

-2.1857

eV/atom

Corrected total energy

-529.7938

Raw total energy

-481.9598

Electronic Structure

Indirect band gap

1.8128

Direct band gap

1.8254

DOS at Fermi level

0.0000

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

A3B4C4D12E48_1_spg6

Decomposition

KZr2(AsO4)3 MoAs2O7 KMo2As3O13 MoO2 As2O3

Computed at

2024-08-30 09:15:00.473053

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: agm010653449).

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 agm010653449
data_agm010653449
_cell_length_a     9.35784
_cell_length_b     9.62296
_cell_length_c     13.21492
_cell_angle_alpha  90.20526
_cell_angle_beta   89.58963
_cell_angle_gamma  89.96728
_cell_volume       1189.96692
_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
  K1 K 0.10335 0.32858 0.49831 1.00000
  K2 K 0.85525 0.63960 0.00260 1.00000
  K3 K 0.21644 0.17624 0.99914 1.00000
  Zr1 Zr 0.75140 0.48412 0.35546 1.00000
  Zr2 Zr 0.24745 0.98285 0.64309 1.00000
  Zr3 Zr 0.75050 0.48334 0.64544 1.00000
  Zr4 Zr 0.24384 0.98630 0.35508 1.00000
  Mo1 Mo 0.24708 0.53321 0.85752 1.00000
  Mo2 Mo 0.75618 0.02848 0.13974 1.00000
  Mo3 Mo 0.24808 0.53206 0.14627 1.00000
  Mo4 Mo 0.75557 0.03021 0.84829 1.00000
  As1 As 0.02806 0.25953 0.23753 1.00000
  As2 As 0.97479 0.75993 0.75937 1.00000
  As3 As 0.97210 0.76483 0.24490 1.00000
  As4 As 0.02644 0.26121 0.76055 1.00000
  As5 As 0.61662 0.12549 0.37720 1.00000
  As6 As 0.41218 0.86169 0.87549 1.00000
  As7 As 0.58823 0.36288 0.12438 1.00000
  As8 As 0.37960 0.61997 0.61934 1.00000
  As9 As 0.41288 0.86082 0.12378 1.00000
  As10 As 0.62086 0.12181 0.61751 1.00000
  As11 As 0.37978 0.61993 0.37934 1.00000
  As12 As 0.58644 0.36302 0.87768 1.00000
  O1 O 0.55763 0.59249 0.37472 1.00000
  O2 O 0.40628 0.37821 0.87617 1.00000
  O3 O 0.59205 0.89117 0.12549 1.00000
  O4 O 0.44621 0.07925 0.62214 1.00000
  O5 O 0.40692 0.38171 0.13015 1.00000
  O6 O 0.55585 0.58547 0.62608 1.00000
  O7 O 0.44400 0.07784 0.37594 1.00000
  O8 O 0.59006 0.89590 0.87834 1.00000
  O9 O 0.69680 0.46778 0.19113 1.00000
  O10 O 0.26939 0.52839 0.69763 1.00000
  O11 O 0.72214 0.03356 0.29453 1.00000
  O12 O 0.30692 0.96827 0.80817 1.00000
  O13 O 0.27556 0.51795 0.30283 1.00000
  O14 O 0.69474 0.46743 0.80979 1.00000
  O15 O 0.30562 0.96769 0.19124 1.00000
  O16 O 0.73097 0.02457 0.69153 1.00000
  O17 O 0.62507 0.29983 0.36545 1.00000
  O18 O 0.40097 0.68614 0.85443 1.00000
  O19 O 0.60850 0.18697 0.13661 1.00000
  O20 O 0.35791 0.79369 0.62107 1.00000
  O21 O 0.40489 0.68676 0.14428 1.00000
  O22 O 0.63252 0.29580 0.63266 1.00000
  O23 O 0.34497 0.79121 0.37473 1.00000
  O24 O 0.61383 0.18902 0.86180 1.00000
  O25 O 0.80636 0.48291 0.50018 1.00000
  O26 O 0.22316 0.53853 0.00140 1.00000
  O27 O 0.78546 0.03545 0.00644 1.00000
  O28 O 0.19532 0.01722 0.50012 1.00000
  O29 O 0.69239 0.07571 0.49543 1.00000
  O30 O 0.34474 0.90090 0.99981 1.00000
  O31 O 0.65115 0.41082 0.00078 1.00000
  O32 O 0.31630 0.55544 0.49963 1.00000
  O33 O 0.92798 0.35177 0.32280 1.00000
  O34 O 0.07157 0.66737 0.84577 1.00000
  O35 O 0.93681 0.14057 0.16542 1.00000
  O36 O 0.06769 0.86407 0.67965 1.00000
  O37 O 0.08102 0.66844 0.16641 1.00000
  O38 O 0.93211 0.35517 0.67536 1.00000
  O39 O 0.05620 0.87825 0.32201 1.00000
  O40 O 0.92746 0.15610 0.84106 1.00000
  O41 O 0.86781 0.65840 0.31629 1.00000
  O42 O 0.11434 0.36178 0.84717 1.00000
  O43 O 0.86689 0.84771 0.15731 1.00000
  O44 O 0.14552 0.16818 0.68959 1.00000
  O45 O 0.10671 0.35964 0.14608 1.00000
  O46 O 0.86434 0.65768 0.68970 1.00000
  O47 O 0.15096 0.17619 0.31125 1.00000
  O48 O 0.87522 0.85769 0.84543 1.00000

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