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Ti3GaMo2

Alexandria ALEX

Alex-ID: agm005705932 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3GaMo2
Alex-ID
agm005705932
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.61
ų
Cell a
4.5288
Å
Cell b
7.1125
Å
Cell c
6.2746
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3GaMo2
Ti
6.00 · 50.0%
Ga
2.00 · 16.7%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-100.0205
eV
Raw total energy
-100.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.6431
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti2GaMo Ti2Mo3 Ti3Mo2

Computed at

2023-08-29 22:44:01.379756

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: agm005705932).

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 agm005705932
data_agm005705932
_cell_length_a     4.52881
_cell_length_b     7.11250
_cell_length_c     6.27460
_cell_angle_alpha  89.99591
_cell_angle_beta   89.98785
_cell_angle_gamma  71.44745
_cell_volume       191.60872
_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 0.83655 0.32712 0.74059 1.00000
  Ti2 Ti 0.49988 1.00000 0.25988 1.00000
  Ti3 Ti 0.16345 0.67288 0.25941 1.00000
  Ti4 Ti 0.83632 0.32712 0.25941 1.00000
  Ti5 Ti 0.16368 0.67288 0.74059 1.00000
  Ti6 Ti 0.50012 0.00000 0.74012 1.00000
  Ga1 Ga 0.34011 0.31974 0.00000 1.00000
  Ga2 Ga 0.65989 0.68026 1.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33192 0.33596 0.50000 1.00000
  Mo4 Mo 0.66808 0.66404 0.50000 1.00000
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