Fe5Te4(BrO6)2

Alexandria ALEX

Alex-ID: agm009609595 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe5Te4(BrO6)2

Alex-ID

agm009609595

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

804.90

Å³

Cell a

8.4948

Cell b

9.9951

Cell c

10.0467

α angle

100.34

β angle

94.40

γ angle

104.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe5Te4(BrO6)2

10.00 · 21.7%

8.00 · 17.4%

4.00 · 8.7%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0050

eV/atom

Formation energy

-1.5197

eV/atom

Corrected total energy

-305.3534

Raw total energy

-261.1684

Electronic Structure

Indirect band gap

2.2872

Direct band gap

2.3064

DOS at Fermi level

0.0000

Total magnetisation

40.0484

μB

Additional Information

Prototype ID

A2B4C5D12_8_spg2

Decomposition

Fe2Te3O8 Fe2TeBr2O3 Fe2O3 Te

Computed at

2024-09-06 08:06:13.428684

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: agm009609595).

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 agm009609595
data_agm009609595
_cell_length_a     8.49479
_cell_length_b     9.99513
_cell_length_c     10.04669
_cell_angle_alpha  100.33696
_cell_angle_beta   94.39956
_cell_angle_gamma  104.72092
_cell_volume       804.90492
_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
  Fe1 Fe 0.41777 0.27478 0.28032 1.00000
  Fe2 Fe 0.58223 0.72522 0.71968 1.00000
  Fe3 Fe 0.23161 0.55992 0.81175 1.00000
  Fe4 Fe 0.76839 0.44008 0.18825 1.00000
  Fe5 Fe 0.08245 0.17134 0.50415 1.00000
  Fe6 Fe 0.91755 0.82866 0.49585 1.00000
  Fe7 Fe 0.03105 0.87064 0.88839 1.00000
  Fe8 Fe 0.96895 0.12936 0.11161 1.00000
  Fe9 Fe 0.75556 0.80462 0.10810 1.00000
  Fe10 Fe 0.24444 0.19538 0.89190 1.00000
  Te1 Te 0.18564 0.89947 0.24568 1.00000
  Te2 Te 0.81436 0.10053 0.75432 1.00000
  Te3 Te 0.29084 0.89951 0.69394 1.00000
  Te4 Te 0.70916 0.10049 0.30606 1.00000
  Te5 Te 0.45182 0.32637 0.63268 1.00000
  Te6 Te 0.54818 0.67363 0.36732 1.00000
  Te7 Te 0.82834 0.56536 0.88823 1.00000
  Te8 Te 0.17166 0.43464 0.11177 1.00000
  Br1 Br 0.98303 0.39809 0.62974 1.00000
  Br2 Br 0.01697 0.60191 0.37026 1.00000
  Br3 Br 0.43239 0.71881 0.06011 1.00000
  Br4 Br 0.56761 0.28119 0.93989 1.00000
  O1 O 0.27392 0.99189 0.87381 1.00000
  O2 O 0.72608 0.00811 0.12619 1.00000
  O3 O 0.10523 0.96435 0.41030 1.00000
  O4 O 0.89477 0.03565 0.58970 1.00000
  O5 O 0.32937 0.31465 0.46138 1.00000
  O6 O 0.67063 0.68535 0.53862 1.00000
  O7 O 0.05792 0.82449 0.66879 1.00000
  O8 O 0.94208 0.17551 0.33121 1.00000
  O9 O 0.55321 0.49542 0.27013 1.00000
  O10 O 0.44679 0.50458 0.72987 1.00000
  O11 O 0.05553 0.66207 0.90771 1.00000
  O12 O 0.94447 0.33793 0.09229 1.00000
  O13 O 0.36886 0.05527 0.26003 1.00000
  O14 O 0.63114 0.94473 0.73997 1.00000
  O15 O 0.22567 0.26056 0.12576 1.00000
  O16 O 0.77433 0.73944 0.87424 1.00000
  O17 O 0.66061 0.26748 0.27035 1.00000
  O18 O 0.33939 0.73252 0.72965 1.00000
  O19 O 0.19349 0.39649 0.92183 1.00000
  O20 O 0.80651 0.60351 0.07817 1.00000
  O21 O 0.26190 0.20257 0.67982 1.00000
  O22 O 0.73810 0.79743 0.32018 1.00000
  O23 O 0.02466 0.93260 0.11397 1.00000
  O24 O 0.97534 0.06740 0.88603 1.00000

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