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Ti2Tc3W

Alexandria ALEX

Alex-ID: agm005706152 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti2Tc3W
Alex-ID
agm005706152
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.60
ų
Cell a
3.1088
Å
Cell b
4.4135
Å
Cell c
6.9618
Å
α angle
108.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Tc3W
Ti
2.00 · 33.3%
Tc
3.00 · 50.0%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-62.4561
eV
Raw total energy
-62.4561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Ti2Tc3W

Computed at

2023-08-25 06:43:02.821462

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: agm005706152).

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 agm005706152
data_agm005706152
_cell_length_a     3.10882
_cell_length_b     4.41352
_cell_length_c     6.96178
_cell_angle_alpha  108.48052
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       90.59564
_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 0.33226 0.66452 1.00000
  Ti2 Ti 1.00000 0.66774 0.33548 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.83516 0.67032 1.00000
  Tc3 Tc 0.50000 0.16484 0.32968 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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