Navigation

HEAS Data Platform · Materials Science Database

TiCo3Ge

Alexandria ALEX

Alex-ID: agm003715366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TiCo3Ge
Alex-ID
agm003715366
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
265.25
ų
Cell a
5.8374
Å
Cell b
5.8374
Å
Cell c
8.2408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo3Ge
Ti
4.00 · 20.0%
Co
12.00 · 60.0%
Ge
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3852
eV/atom
Formation energy
-0.0073
eV/atom
Corrected total energy
-135.6807
eV
Raw total energy
-135.6807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
21.1317
Total magnetisation
3.4685
μB

Additional Information

Prototype ID

ABC3_5072_spg63

Decomposition

TiCo2Ge Co

Computed at

2022-04-18 02:44:39.760887

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: agm003715366).

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 agm003715366
data_agm003715366
_cell_length_a     5.83736
_cell_length_b     5.83736
_cell_length_c     8.24080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  70.83856
_cell_volume       265.24602
_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
  Ti1 Ti 0.09501 0.09501 0.25000 1.00000
  Ti2 Ti 0.90499 0.90499 0.75000 1.00000
  Ti3 Ti 0.42225 0.42225 0.25000 1.00000
  Ti4 Ti 0.57775 0.57775 0.75000 1.00000
  Co1 Co 0.83582 0.50259 0.25000 1.00000
  Co2 Co 0.16418 0.49741 0.75000 1.00000
  Co3 Co 0.49741 0.16418 0.75000 1.00000
  Co4 Co 0.50259 0.83582 0.25000 1.00000
  Co5 Co 0.11166 0.11166 0.60610 1.00000
  Co6 Co 0.88834 0.88834 0.10610 1.00000
  Co7 Co 0.88834 0.88834 0.39390 1.00000
  Co8 Co 0.11166 0.11166 0.89390 1.00000
  Co9 Co 0.31287 0.68713 0.00000 1.00000
  Co10 Co 0.68713 0.31287 0.50000 1.00000
  Co11 Co 0.68713 0.31287 0.00000 1.00000
  Co12 Co 0.31287 0.68713 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.50000 0.50000 1.00000
Get direct link