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Tl2CoGeO4

Alexandria ALEX

Alex-ID: agm004767167 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Tl2CoGeO4
Alex-ID
agm004767167
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
314.97
ų
Cell a
5.3589
Å
Cell b
6.4502
Å
Cell c
10.3695
Å
α angle
83.84
°
β angle
75.03
°
γ angle
65.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CoGeO4
Tl
4.00 · 25.0%
Co
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-1.3472
eV/atom
Corrected total energy
-94.1683
eV
Raw total energy
-84.8020
eV

Electronic Structure

Indirect band gap
1.6372
eV
Direct band gap
1.8175
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9263
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

CoO Co2GeO4 Tl6Ge2O7

Computed at

2022-07-18 16:33:52.933432

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: agm004767167).

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 agm004767167
data_agm004767167
_cell_length_a     5.35886
_cell_length_b     6.45017
_cell_length_c     10.36949
_cell_angle_alpha  83.83809
_cell_angle_beta   75.02513
_cell_angle_gamma  65.45524
_cell_volume       314.96599
_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 0.18364 0.00000 0.63272 1.00000
  Tl2 Tl 0.81636 1.00000 0.36728 1.00000
  Tl3 Tl 0.56636 0.50000 0.86728 1.00000
  Tl4 Tl 0.93364 0.50000 0.13272 1.00000
  Co1 Co 0.75000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32955 0.81407 0.07776 1.00000
  O2 O 0.22138 0.18593 0.92224 1.00000
  O3 O 0.85638 0.81407 0.92224 1.00000
  O4 O 0.59269 0.18593 0.07776 1.00000
  O5 O 0.42045 0.68593 0.42224 1.00000
  O6 O 0.52862 0.31407 0.57776 1.00000
  O7 O 0.89362 0.68593 0.57776 1.00000
  O8 O 0.15731 0.31407 0.42224 1.00000
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