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Ti2Fe3Ge

Alexandria ALEX

Alex-ID: agm034773336 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2Fe3Ge
Alex-ID
agm034773336
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.31
ų
Cell a
4.1104
Å
Cell b
4.1104
Å
Cell c
10.1363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Fe3Ge
Ti
4.00 · 33.3%
Fe
6.00 · 50.0%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-97.0358
eV
Raw total energy
-97.0358
eV

Electronic Structure

Indirect band gap
0.4630
eV
Direct band gap
0.4941
eV
DOS at Fermi level
-0.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ti2Fe3Ge

Computed at

2025-03-24 12:30:21

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: agm034773336).

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 agm034773336
data_agm034773336
_cell_length_a     4.11039
_cell_length_b     4.11039
_cell_length_c     10.13628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.31154
_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 0.00000 0.00000 1.00000
  Ti2 Ti 0.33333 0.66667 0.67413 1.00000
  Ti3 Ti 0.66667 0.33333 0.32587 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.91837 1.00000
  Fe2 Fe 0.66667 0.33333 0.58294 1.00000
  Fe3 Fe 0.00000 0.00000 0.24973 1.00000
  Fe4 Fe 0.00000 0.00000 0.75027 1.00000
  Fe5 Fe 0.33333 0.66667 0.41706 1.00000
  Fe6 Fe 0.66667 0.33333 0.08163 1.00000
  Ge1 Ge 0.33333 0.66667 0.16530 1.00000
  Ge2 Ge 0.66667 0.33333 0.83470 1.00000
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