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Ta4Fe5Te12

Alexandria ALEX

Alex-ID: agm005269645 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ta4Fe5Te12
Alex-ID
agm005269645
Elements
3
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
533.47
ų
Cell a
3.6499
Å
Cell b
7.6525
Å
Cell c
19.1038
Å
α angle
88.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Fe5Te12
Ta
4.00 · 19.0%
Fe
5.00 · 23.8%
Te
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-132.2780
eV
Raw total energy
-132.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.5223
Total magnetisation
10.9401
μB

Additional Information

Prototype ID

A4B5C12_14_spg6

Decomposition

Ta4FeTe4 FeTe2

Computed at

2023-05-08 16:46:09.725074

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: agm005269645).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005269645
data_agm005269645
_cell_length_a     3.64988
_cell_length_b     7.65250
_cell_length_c     19.10379
_cell_angle_alpha  88.80789
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.46726
_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
  Ta1 Ta 0.50000 0.83186 0.35317 1.00000
  Ta2 Ta 0.50000 0.31190 0.85251 1.00000
  Ta3 Ta 0.00000 0.68346 0.14739 1.00000
  Ta4 Ta 0.00000 0.17901 0.64673 1.00000
  Fe1 Fe 0.00000 0.94492 0.45581 1.00000
  Fe2 Fe 0.00000 0.42488 0.95898 1.00000
  Fe3 Fe 0.50000 0.56110 0.04253 1.00000
  Fe4 Fe 0.50000 0.06804 0.54309 1.00000
  Fe5 Fe 0.50000 0.24077 0.00125 1.00000
  Te1 Te 0.00000 0.61840 0.42150 1.00000
  Te2 Te 0.00000 0.08082 0.91649 1.00000
  Te3 Te 0.50000 0.89090 0.07572 1.00000
  Te4 Te 0.50000 0.39342 0.57897 1.00000
  Te5 Te 0.50000 0.16250 0.41047 1.00000
  Te6 Te 0.50000 0.64250 0.90889 1.00000
  Te7 Te 0.00000 0.34203 0.10067 1.00000
  Te8 Te 0.00000 0.84971 0.58808 1.00000
  Te9 Te 0.50000 0.55149 0.25163 1.00000
  Te10 Te 0.50000 0.03503 0.74824 1.00000
  Te11 Te 0.00000 0.96289 0.24904 1.00000
  Te12 Te 0.00000 0.45341 0.75120 1.00000
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