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Ti2Tc2Mo

Alexandria ALEX

Alex-ID: agm005873071 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2Tc2Mo
Alex-ID
agm005873071
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.51
ų
Cell a
3.1093
Å
Cell b
4.4720
Å
Cell c
11.0748
Å
α angle
90.00
°
β angle
97.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Tc2Mo
Ti
4.00 · 40.0%
Tc
4.00 · 40.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-98.2362
eV
Raw total energy
-98.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
7.4644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1487_spg63

Decomposition

Ti3Tc3Mo2 TiTc

Computed at

2023-08-04 11:57:45.267516

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: agm005873071).

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 agm005873071
data_agm005873071
_cell_length_a     3.10934
_cell_length_b     4.47200
_cell_length_c     11.07480
_cell_angle_alpha  90.00000
_cell_angle_beta   97.95191
_cell_angle_gamma  90.00000
_cell_volume       152.51402
_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 0.04884 0.75000 0.09847 1.00000
  Ti2 Ti 0.95116 0.25000 0.90153 1.00000
  Ti3 Ti 0.24660 0.75000 0.49288 1.00000
  Ti4 Ti 0.75340 0.25000 0.50712 1.00000
  Tc1 Tc 0.65031 0.75000 0.30095 1.00000
  Tc2 Tc 0.34969 0.25000 0.69905 1.00000
  Tc3 Tc 0.44893 0.75000 0.89738 1.00000
  Tc4 Tc 0.55107 0.25000 0.10262 1.00000
  Mo1 Mo 0.85172 0.75000 0.70377 1.00000
  Mo2 Mo 0.14828 0.25000 0.29623 1.00000
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