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Y13Tc

Alexandria ALEX

Alex-ID: agm006214014 · Space group: Fm-3c (#226)

Alexandria Database API

Basic Information

Formula
Y13Tc
Alex-ID
agm006214014
Elements
2
Sites
28
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
1,015.45
ų
Cell a
11.2821
Å
Cell b
11.2821
Å
Cell c
11.2821
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y13Tc
Y
26.00 · 92.9%
Tc
2.00 · 7.1%

Energy & Stability

Energy above hull
0.8261
eV/atom
Formation energy
0.8000
eV/atom
Corrected total energy
-166.3719
eV
Raw total energy
-166.3719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.3854
Total magnetisation
-10.7325
μB

Additional Information

Prototype ID

AB13_1_spg226

Decomposition

Y3Tc Y

Computed at

2023-11-25 20:01:50.792108

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: agm006214014).

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 agm006214014
data_agm006214014
_cell_length_a     11.28215
_cell_length_b     11.28215
_cell_length_c     11.28215
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1015.45366
_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
  Y1 Y 0.29745 0.70255 0.06260 1.00000
  Y2 Y 0.06260 0.93740 0.29745 1.00000
  Y3 Y 0.93740 0.06260 0.70255 1.00000
  Y4 Y 0.70255 0.29745 0.93740 1.00000
  Y5 Y 0.93740 0.70255 0.29745 1.00000
  Y6 Y 0.70255 0.93740 0.06260 1.00000
  Y7 Y 0.29745 0.06260 0.93740 1.00000
  Y8 Y 0.06260 0.29745 0.70255 1.00000
  Y9 Y 0.06260 0.70255 0.93740 1.00000
  Y10 Y 0.29745 0.93740 0.70255 1.00000
  Y11 Y 0.70255 0.06260 0.29745 1.00000
  Y12 Y 0.93740 0.29745 0.06260 1.00000
  Y13 Y 0.20255 0.56260 0.43740 1.00000
  Y14 Y 0.43740 0.79745 0.20255 1.00000
  Y15 Y 0.56260 0.20255 0.79745 1.00000
  Y16 Y 0.79745 0.43740 0.56260 1.00000
  Y17 Y 0.56260 0.43740 0.20255 1.00000
  Y18 Y 0.79745 0.20255 0.43740 1.00000
  Y19 Y 0.20255 0.79745 0.56260 1.00000
  Y20 Y 0.43740 0.56260 0.79745 1.00000
  Y21 Y 0.43740 0.20255 0.56260 1.00000
  Y22 Y 0.20255 0.43740 0.79745 1.00000
  Y23 Y 0.79745 0.56260 0.20255 1.00000
  Y24 Y 0.56260 0.79745 0.43740 1.00000
  Y25 Y 0.00000 0.00000 0.00000 1.00000
  Y26 Y 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.25000 0.25000 0.25000 1.00000
  Tc2 Tc 0.75000 0.75000 0.75000 1.00000
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