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TlFeTcO4

Alexandria ALEX

Alex-ID: agm005050776 · Space group: P2_1/m (#11)

Basic Information

Formula
TlFeTcO4
Alex-ID
agm005050776
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.58
ų
Cell a
5.6094
Å
Cell b
5.8837
Å
Cell c
8.4208
Å
α angle
90.00
°
β angle
114.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeTcO4
Tl
2.00 · 14.3%
Fe
2.00 · 14.3%
Tc
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-1.4753
eV/atom
Corrected total energy
-102.7096
eV
Raw total energy
-91.6253
eV

Electronic Structure

Indirect band gap
0.1588
eV
Direct band gap
0.3409
eV
DOS at Fermi level
1.6520
Total magnetisation
12.0237
μB

Additional Information

Prototype ID

ABCD4_792_spg11

Decomposition

Tl3(TcO4)2 FeO Tl TcO2

Computed at

2022-07-16 03:02:24.916937

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: agm005050776).

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 agm005050776
data_agm005050776
_cell_length_a     5.60939
_cell_length_b     5.88370
_cell_length_c     8.42084
_cell_angle_alpha  90.00000
_cell_angle_beta   114.15825
_cell_angle_gamma  90.00000
_cell_volume       253.58067
_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
  Tl1 Tl 0.42159 0.75000 0.84810 1.00000
  Tl2 Tl 0.57841 0.25000 0.15190 1.00000
  Fe1 Fe 0.85428 0.75000 0.48882 1.00000
  Fe2 Fe 0.14572 0.25000 0.51118 1.00000
  Tc1 Tc 0.21149 0.75000 0.30794 1.00000
  Tc2 Tc 0.78851 0.25000 0.69206 1.00000
  O1 O 0.01837 0.47274 0.66396 1.00000
  O2 O 0.98163 0.97274 0.33604 1.00000
  O3 O 0.98163 0.52726 0.33604 1.00000
  O4 O 0.01837 0.02726 0.66396 1.00000
  O5 O 0.27954 0.75000 0.12082 1.00000
  O6 O 0.72046 0.25000 0.87918 1.00000
  O7 O 0.50633 0.75000 0.51308 1.00000
  O8 O 0.49367 0.25000 0.48692 1.00000
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