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FeTcO4

Alexandria ALEX

Alex-ID: agm005758343 · Space group: Pnc2 (#30)

Basic Information

Formula
FeTcO4
Alex-ID
agm005758343
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
130.31
ų
Cell a
4.5463
Å
Cell b
5.0795
Å
Cell c
5.6429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTcO4
Fe
2.00 · 16.7%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.8209
eV/atom
Corrected total energy
-99.1740
eV
Raw total energy
-88.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.2823
Total magnetisation
6.4005
μB

Additional Information

Prototype ID

ABC4_1059_spg13

Decomposition

Fe2O3 Fe(TcO4)3 TcO2

Computed at

2023-07-30 21:47:50.334572

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: agm005758343).

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 agm005758343
data_agm005758343
_cell_length_a     4.54633
_cell_length_b     5.07950
_cell_length_c     5.64291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.31217
_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 0.00000 0.50000 0.15938 1.00000
  Fe2 Fe 0.50000 0.50000 0.65938 1.00000
  Tc1 Tc 0.00000 0.00000 0.84796 1.00000
  Tc2 Tc 0.50000 0.00000 0.34796 1.00000
  O1 O 0.24059 0.84168 0.11675 1.00000
  O2 O 0.22307 0.32268 0.87958 1.00000
  O3 O 0.27693 0.32268 0.37958 1.00000
  O4 O 0.25941 0.84168 0.61675 1.00000
  O5 O 0.72307 0.67732 0.37958 1.00000
  O6 O 0.74059 0.15832 0.61675 1.00000
  O7 O 0.75941 0.15832 0.11675 1.00000
  O8 O 0.77693 0.67732 0.87958 1.00000
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