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InTcGeO6

Alexandria ALEX

Alex-ID: agm005074584 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
InTcGeO6
Alex-ID
agm005074584
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
208.94
ų
Cell a
5.1122
Å
Cell b
5.1122
Å
Cell c
9.2315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTcGeO6
In
2.00 · 11.1%
Tc
2.00 · 11.1%
Ge
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-1.9040
eV/atom
Corrected total energy
-129.2758
eV
Raw total energy
-120.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0395
Total magnetisation
4.0067
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

In(TcO4)3 In2Ge2O7 TcO2 GeO2

Computed at

2022-08-09 11:07:21.148662

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: agm005074584).

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 agm005074584
data_agm005074584
_cell_length_a     5.11217
_cell_length_b     5.11217
_cell_length_c     9.23146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.93543
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.25000 1.00000
  Tc2 Tc 0.66667 0.33333 0.75000 1.00000
  Ge1 Ge 0.66667 0.33333 0.25000 1.00000
  Ge2 Ge 0.33333 0.66667 0.75000 1.00000
  O1 O 0.64520 0.63737 0.13664 1.00000
  O2 O 0.99217 0.35480 0.13664 1.00000
  O3 O 0.35480 0.99218 0.63664 1.00000
  O4 O 0.00783 0.64520 0.86336 1.00000
  O5 O 0.36263 0.35480 0.36336 1.00000
  O6 O 0.99217 0.63737 0.36336 1.00000
  O7 O 0.63737 0.99218 0.86336 1.00000
  O8 O 0.64520 0.00782 0.36336 1.00000
  O9 O 0.00783 0.36263 0.63664 1.00000
  O10 O 0.36263 0.00782 0.13664 1.00000
  O11 O 0.63737 0.64520 0.63664 1.00000
  O12 O 0.35480 0.36263 0.86336 1.00000
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