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Ta2Tc3W

Alexandria ALEX

Alex-ID: agm033335530 · Space group: Cmmm (#65)

Basic Information

Formula
Ta2Tc3W
Alex-ID
agm033335530
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.51
ų
Cell a
7.1020
Å
Cell b
7.1020
Å
Cell c
3.1675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Tc3W
Ta
2.00 · 33.3%
Tc
3.00 · 50.0%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-69.6273
eV
Raw total energy
-69.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

TaTc W Tc

Computed at

2025-04-13 17:47:46

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: agm033335530).

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 agm033335530
data_agm033335530
_cell_length_a     7.10205
_cell_length_b     7.10205
_cell_length_c     3.16747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.28657
_cell_volume       95.50932
_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
  Ta1 Ta 0.16565 0.83435 0.00000 1.00000
  Ta2 Ta 0.83435 0.16565 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.66527 0.33473 0.50000 1.00000
  Tc3 Tc 0.33473 0.66527 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
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