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GaTcW

Alexandria ALEX

Alex-ID: agm005651342 · Space group: P-3m1 (#164)

Basic Information

Formula
GaTcW
Alex-ID
agm005651342
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.01
ų
Cell a
4.4369
Å
Cell b
4.4247
Å
Cell c
6.9584
Å
α angle
129.70
°
β angle
71.51
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTcW
Ga
2.00 · 33.3%
Tc
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
0.0714
eV/atom
Corrected total energy
-52.2683
eV
Raw total energy
-52.2683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
2.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Ga4Tc GaTc2 W

Computed at

2023-06-17 10:34:48.269267

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: agm005651342).

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 agm005651342
data_agm005651342
_cell_length_a     4.43691
_cell_length_b     4.42473
_cell_length_c     6.95836
_cell_angle_alpha  129.70326
_cell_angle_beta   71.51004
_cell_angle_gamma  120.01031
_cell_volume       91.01000
_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
  Ga1 Ga 0.66661 0.25528 0.92186 1.00000
  Ga2 Ga 0.33339 0.74472 0.07814 1.00000
  Tc1 Tc 0.99912 0.75740 0.75835 1.00000
  Tc2 Tc 0.00088 0.24260 0.24165 1.00000
  W1 W 0.33502 0.25134 0.58306 1.00000
  W2 W 0.66498 0.74866 0.41694 1.00000
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