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TiFeMo2

Alexandria ALEX

Alex-ID: agm002898536 · Space group: I-42d (#122)

Basic Information

Formula
TiFeMo2
Alex-ID
agm002898536
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
124.84
ų
Cell a
7.0529
Å
Cell b
7.0529
Å
Cell c
5.5831
Å
α angle
50.83
°
β angle
50.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFeMo2
Mo
4.00 · 50.0%
Fe
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6737
eV/atom
Formation energy
0.4552
eV/atom
Corrected total energy
-72.3980
eV
Raw total energy
-72.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.0254
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiMo7 TiFe2 TiFe

Computed at

2017-01-01 17:53:46

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: agm002898536).

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 agm002898536
data_agm002898536
_cell_length_a     7.05294
_cell_length_b     7.05294
_cell_length_c     5.58309
_cell_angle_alpha  50.82914
_cell_angle_beta   50.82914
_cell_angle_gamma  90.00000
_cell_volume       124.84487
_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
  Mo1 Mo 0.66124 0.12500 0.25000 1.00000
  Mo2 Mo 0.08876 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.33876 0.75000 1.00000
  Mo4 Mo 0.87500 0.91124 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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