Na4TiCr(WO6)2

Alexandria ALEX

Alex-ID: agm011364255 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na4TiCr(WO6)2

Alex-ID

agm011364255

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

227.20

Å³

Cell a

5.4085

Cell b

5.4546

Cell c

7.7016

α angle

89.95

β angle

89.93

γ angle

90.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4TiCr(WO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0347

eV/atom

Formation energy

-2.3695

eV/atom

Corrected total energy

-155.5889

Raw total energy

-136.4464

Electronic Structure

Indirect band gap

0.2872

Direct band gap

0.3072

DOS at Fermi level

0.3155

Total magnetisation

1.9885

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Cr2WO6 Na2CrO4 Na2TiWO6 Na2WO4

Computed at

2024-05-03 03:46:45.159821

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: agm011364255).

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 agm011364255
data_agm011364255
_cell_length_a     5.40846
_cell_length_b     5.45460
_cell_length_c     7.70156
_cell_angle_alpha  89.95224
_cell_angle_beta   89.92823
_cell_angle_gamma  90.44551
_cell_volume       227.19658
_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
  Na1 Na 0.00183 0.48167 0.75137 1.00000
  Na2 Na 0.50301 0.01961 0.24840 1.00000
  Na3 Na 0.99817 0.51833 0.24863 1.00000
  Na4 Na 0.49699 0.98039 0.75160 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  O1 O 0.21090 0.71437 0.52468 1.00000
  O2 O 0.05846 0.99811 0.25017 1.00000
  O3 O 0.27878 0.21681 0.96659 1.00000
  O4 O 0.28582 0.21228 0.53259 1.00000
  O5 O 0.77903 0.28307 0.02518 1.00000
  O6 O 0.44419 0.48245 0.24866 1.00000
  O7 O 0.55581 0.51755 0.75134 1.00000
  O8 O 0.22097 0.71693 0.97482 1.00000
  O9 O 0.71418 0.78772 0.46741 1.00000
  O10 O 0.72122 0.78319 0.03341 1.00000
  O11 O 0.94154 0.00189 0.74983 1.00000
  O12 O 0.78910 0.28563 0.47532 1.00000

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