Li2TiCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010286382 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2TiCrP2(O4F)2

Alex-ID

agm010286382

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

190.56

Å³

Cell a

5.1667

Cell b

5.4674

Cell c

7.5558

α angle

107.65

β angle

105.13

γ angle

98.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2TiCrP2(O4F)2

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

8.00 · 50.0%

2.00 · 12.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9341

eV/atom

Corrected total energy

-121.6178

Raw total energy

-113.9865

Electronic Structure

Indirect band gap

1.0145

Direct band gap

1.0398

DOS at Fermi level

-0.0189

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC2D2E2F8_1_spg2

Decomposition

Li2TiCrP2(O4F)2

Computed at

2024-12-05 10:18:47

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: agm010286382).

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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010286382
data_agm010286382
_cell_length_a     5.16674
_cell_length_b     5.46742
_cell_length_c     7.55581
_cell_angle_alpha  107.65233
_cell_angle_beta   105.13008
_cell_angle_gamma  98.18765
_cell_volume       190.56099
_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 0.97531 0.32446 0.69206 1.00000
  Li2 Li 0.02469 0.67554 0.30794 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.41572 0.07714 0.73386 1.00000
  P2 P 0.58428 0.92286 0.26614 1.00000
  O1 O 0.28361 0.10890 0.90128 1.00000
  O2 O 0.71639 0.89110 0.09872 1.00000
  O3 O 0.29960 0.79536 0.57974 1.00000
  O4 O 0.70040 0.20464 0.42026 1.00000
  O5 O 0.33317 0.28668 0.64743 1.00000
  O6 O 0.66683 0.71332 0.35257 1.00000
  O7 O 0.26294 0.86951 0.17732 1.00000
  O8 O 0.73706 0.13049 0.82268 1.00000
  F1 F 0.10425 0.33961 0.20506 1.00000
  F2 F 0.89575 0.66039 0.79494 1.00000

Get direct link