Navigation

HEAS Data Platform · Materials Science Database

Ti2Co5Ge

Alexandria ALEX

Alex-ID: agm036636859 · Space group: Pbam (#55)

Basic Information

Formula
Ti2Co5Ge
Alex-ID
agm036636859
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
189.65
ų
Cell a
3.7571
Å
Cell b
5.0542
Å
Cell c
9.9873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Co5Ge
Ti
4.00 · 25.0%
Co
10.00 · 62.5%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4004
eV/atom
Corrected total energy
-118.4578
eV
Raw total energy
-118.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
11.8287
Total magnetisation
1.2816
μB

Additional Information

Prototype ID

AB2C5_956_spg55

Decomposition

Ti2Co5Ge

Computed at

2024-12-30 05:05:03

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: agm036636859).

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 agm036636859
data_agm036636859
_cell_length_a     3.75705
_cell_length_b     5.05422
_cell_length_c     9.98730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.64869
_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 0.00000 0.18784 0.63984 1.00000
  Ti2 Ti 0.00000 0.81216 0.36016 1.00000
  Ti3 Ti 0.00000 0.31216 0.13984 1.00000
  Ti4 Ti 0.00000 0.68784 0.86016 1.00000
  Co1 Co 0.00000 0.20142 0.88605 1.00000
  Co2 Co 0.00000 0.79858 0.11395 1.00000
  Co3 Co 0.00000 0.70142 0.61395 1.00000
  Co4 Co 0.00000 0.29858 0.38605 1.00000
  Co5 Co 0.50000 0.55972 0.25008 1.00000
  Co6 Co 0.50000 0.44028 0.74992 1.00000
  Co7 Co 0.50000 0.05972 0.24992 1.00000
  Co8 Co 0.50000 0.94028 0.75008 1.00000
  Co9 Co 0.50000 0.00000 0.50000 1.00000
  Co10 Co 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
Get direct link