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CoTc2W

Alexandria ALEX

Alex-ID: agm002819084 · Space group: I-42d (#122)

Basic Information

Formula
CoTc2W
Alex-ID
agm002819084
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.86
ų
Cell a
3.7226
Å
Cell b
3.7226
Å
Cell c
9.1792
Å
α angle
78.30
°
β angle
78.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTc2W
Co
2.00 · 25.0%
Tc
4.00 · 50.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7667
eV/atom
Formation energy
0.7268
eV/atom
Corrected total energy
-75.8034
eV
Raw total energy
-75.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.5724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CoTc3 W Co3W

Computed at

2016-12-17 13:43:09

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: agm002819084).

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 agm002819084
data_agm002819084
_cell_length_a     3.72256
_cell_length_b     3.72256
_cell_length_c     9.17916
_cell_angle_alpha  78.30087
_cell_angle_beta   78.30087
_cell_angle_gamma  90.00000
_cell_volume       121.85778
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.58969 0.12500 0.25000 1.00000
  Tc2 Tc 0.16031 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.41031 0.75000 1.00000
  Tc4 Tc 0.87500 0.83969 0.75000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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