NaTiCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010366755 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaTiCrAs2(O4F)2

Alex-ID

agm010366755

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

400.37

Å³

Cell a

5.5114

Cell b

7.5598

Cell c

10.5942

α angle

104.95

β angle

94.12

γ angle

107.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaTiCrAs2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-2.4143

eV/atom

Corrected total energy

-213.7165

Raw total energy

-198.4538

Electronic Structure

Indirect band gap

1.9161

Direct band gap

1.9161

DOS at Fermi level

0.0000

Total magnetisation

5.9930

μB

Additional Information

Prototype ID

ABCD2E2F8_9_spg2

Decomposition

Na2TiF6 CrAsO4 NaTi2(AsO4)3

Computed at

2024-07-31 20:08:08.377020

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: agm010366755).

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 agm010366755
data_agm010366755
_cell_length_a     5.51143
_cell_length_b     7.55984
_cell_length_c     10.59423
_cell_angle_alpha  104.95369
_cell_angle_beta   94.12274
_cell_angle_gamma  107.87087
_cell_volume       400.37267
_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 0.86163 0.53680 0.78548 1.00000
  Na2 Na 0.13837 0.46320 0.21452 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.76960 0.75435 0.25243 1.00000
  Cr2 Cr 0.23040 0.24565 0.74757 1.00000
  As1 As 0.87882 0.20791 0.47096 1.00000
  As2 As 0.39668 0.70757 0.97679 1.00000
  As3 As 0.60332 0.29243 0.02321 1.00000
  As4 As 0.12118 0.79209 0.52904 1.00000
  O1 O 0.65054 0.30552 0.42953 1.00000
  O2 O 0.44417 0.73936 0.14293 1.00000
  O3 O 0.20930 0.84075 0.93893 1.00000
  O4 O 0.75139 0.96393 0.40118 1.00000
  O5 O 0.31270 0.22591 0.08156 1.00000
  O6 O 0.93706 0.27039 0.64078 1.00000
  O7 O 0.20886 0.47433 0.89111 1.00000
  O8 O 0.84405 0.68365 0.58840 1.00000
  O9 O 0.15595 0.31635 0.41160 1.00000
  O10 O 0.79114 0.52567 0.10889 1.00000
  O11 O 0.06294 0.72961 0.35922 1.00000
  O12 O 0.68730 0.77409 0.91844 1.00000
  O13 O 0.24861 0.03607 0.59882 1.00000
  O14 O 0.79070 0.15925 0.06107 1.00000
  O15 O 0.55583 0.26064 0.85707 1.00000
  O16 O 0.34946 0.69448 0.57047 1.00000
  F1 F 0.53472 0.57512 0.33618 1.00000
  F2 F 0.00857 0.06751 0.83472 1.00000
  F3 F 0.99143 0.93249 0.16528 1.00000
  F4 F 0.46528 0.42488 0.66382 1.00000

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