TiFe(BrF)3

Alexandria ALEX

Alex-ID: agm079791605 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

TiFe(BrF)3

Alex-ID

agm079791605

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

797.39

Å³

Cell a

9.2731

Cell b

9.2731

Cell c

9.2731

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TiFe(BrF)3

4.00 · 12.5%

12.00 · 37.5%

Energy & Stability

Energy above hull

0.1611

eV/atom

Formation energy

-2.0320

eV/atom

Corrected total energy

-167.5754

Raw total energy

-156.6434

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

27.7601

Total magnetisation

15.8192

μB

Additional Information

Prototype ID

ABC3D3_129_spg198

Decomposition

TiFeF6 Fe2Br3F TiBr4

Computed at

2025-03-01 02:20:45

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: agm079791605).

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 agm079791605
data_agm079791605
_cell_length_a     9.27306
_cell_length_b     9.27306
_cell_length_c     9.27306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       797.38732
_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
  Ti1 Ti 0.91535 0.91535 0.91535 1.00000
  Ti2 Ti 0.58465 0.08465 0.41535 1.00000
  Ti3 Ti 0.08465 0.41535 0.58465 1.00000
  Ti4 Ti 0.41535 0.58465 0.08465 1.00000
  Fe1 Fe 0.31913 0.31913 0.31913 1.00000
  Fe2 Fe 0.18087 0.68087 0.81913 1.00000
  Fe3 Fe 0.68087 0.81913 0.18087 1.00000
  Fe4 Fe 0.81913 0.18087 0.68087 1.00000
  Br1 Br 0.95231 0.88259 0.18828 1.00000
  Br2 Br 0.54769 0.11741 0.68828 1.00000
  Br3 Br 0.04769 0.38259 0.31172 1.00000
  Br4 Br 0.45231 0.61741 0.81172 1.00000
  Br5 Br 0.18828 0.95231 0.88259 1.00000
  Br6 Br 0.68828 0.54769 0.11741 1.00000
  Br7 Br 0.31172 0.04769 0.38259 1.00000
  Br8 Br 0.81172 0.45231 0.61741 1.00000
  Br9 Br 0.88259 0.18828 0.95231 1.00000
  Br10 Br 0.11741 0.68828 0.54769 1.00000
  Br11 Br 0.38259 0.31172 0.04769 1.00000
  Br12 Br 0.61741 0.81172 0.45231 1.00000
  F1 F 0.53860 0.27912 0.37675 1.00000
  F2 F 0.96140 0.72088 0.87675 1.00000
  F3 F 0.46140 0.77912 0.12325 1.00000
  F4 F 0.03860 0.22088 0.62325 1.00000
  F5 F 0.37675 0.53860 0.27912 1.00000
  F6 F 0.87675 0.96140 0.72088 1.00000
  F7 F 0.12325 0.46140 0.77912 1.00000
  F8 F 0.62325 0.03860 0.22088 1.00000
  F9 F 0.27912 0.37675 0.53860 1.00000
  F10 F 0.72088 0.87675 0.96140 1.00000
  F11 F 0.77912 0.12325 0.46140 1.00000
  F12 F 0.22088 0.62325 0.03860 1.00000

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