Fe2Te3O10

Alexandria ALEX

Alex-ID: agm005279645 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe2Te3O10

Alex-ID

agm005279645

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

481.34

Å³

Cell a

7.5603

Cell b

8.0833

Cell c

8.1729

α angle

78.11

β angle

81.56

γ angle

83.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe2Te3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.2179

eV/atom

Formation energy

-1.4202

eV/atom

Corrected total energy

-194.4710

Raw total energy

-169.4932

Electronic Structure

Indirect band gap

0.7206

Direct band gap

0.7591

DOS at Fermi level

-0.4768

Total magnetisation

19.8763

μB

Additional Information

Prototype ID

A2B3C10_84_spg2

Decomposition

Fe2TeO6 TeO2

Computed at

2023-05-14 07:09:31.733050

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: agm005279645).

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 agm005279645
data_agm005279645
_cell_length_a     7.56030
_cell_length_b     8.08325
_cell_length_c     8.17287
_cell_angle_alpha  78.11244
_cell_angle_beta   81.56192
_cell_angle_gamma  83.06584
_cell_volume       481.33900
_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 0.96030 0.97923 0.81157 1.00000
  Fe2 Fe 0.03970 0.02077 0.18843 1.00000
  Fe3 Fe 0.52519 0.53542 0.69082 1.00000
  Fe4 Fe 0.47481 0.46458 0.30918 1.00000
  Te1 Te 0.16292 0.72120 0.50326 1.00000
  Te2 Te 0.83708 0.27880 0.49674 1.00000
  Te3 Te 0.22094 0.66337 0.97503 1.00000
  Te4 Te 0.77906 0.33663 0.02497 1.00000
  Te5 Te 0.30251 0.18735 0.84199 1.00000
  Te6 Te 0.69749 0.81265 0.15801 1.00000
  O1 O 0.16742 0.90277 0.98849 1.00000
  O2 O 0.83258 0.09723 0.01151 1.00000
  O3 O 0.83032 0.78725 0.94836 1.00000
  O4 O 0.16968 0.21275 0.05164 1.00000
  O5 O 0.13013 0.79451 0.71906 1.00000
  O6 O 0.86987 0.20549 0.28094 1.00000
  O7 O 0.81838 0.05898 0.62752 1.00000
  O8 O 0.18162 0.94102 0.37248 1.00000
  O9 O 0.10592 0.17682 0.72610 1.00000
  O10 O 0.89408 0.82318 0.27390 1.00000
  O11 O 0.45723 0.67849 0.86626 1.00000
  O12 O 0.54277 0.32151 0.13374 1.00000
  O13 O 0.30475 0.43211 0.76998 1.00000
  O14 O 0.69525 0.56789 0.23002 1.00000
  O15 O 0.68609 0.35989 0.79576 1.00000
  O16 O 0.31391 0.64011 0.20424 1.00000
  O17 O 0.42220 0.66943 0.49766 1.00000
  O18 O 0.57780 0.33057 0.50234 1.00000
  O19 O 0.74508 0.60077 0.61317 1.00000
  O20 O 0.25492 0.39923 0.38683 1.00000

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