Navigation

HEAS Data Platform · Materials Science Database

YTc8

Alexandria ALEX

Alex-ID: agm005502803 · Space group: I4/mmm (#139)

Basic Information

Formula
YTc8
Alex-ID
agm005502803
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.33
ų
Cell a
6.3089
Å
Cell b
6.3089
Å
Cell c
6.3089
Å
α angle
96.10
°
β angle
96.10
°
γ angle
141.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTc8
Y
1.00 · 11.1%
Tc
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
0.0700
eV/atom
Corrected total energy
-88.7613
eV
Raw total energy
-88.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

YTc2 Tc

Computed at

2023-03-19 16:02:16.628140

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: agm005502803).

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 agm005502803
data_agm005502803
_cell_length_a     6.30893
_cell_length_b     6.30893
_cell_length_c     6.30893
_cell_angle_alpha  96.10088
_cell_angle_beta   96.10088
_cell_angle_gamma  141.94703
_cell_volume       146.32658
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.69074 0.30926 0.00000 1.00000
  Tc2 Tc 0.30926 0.69074 0.00000 1.00000
  Tc3 Tc 0.35373 0.00000 0.35373 1.00000
  Tc4 Tc 0.69074 0.69074 0.38149 1.00000
  Tc5 Tc 0.00000 0.35373 0.35373 1.00000
  Tc6 Tc 0.30926 0.30926 0.61851 1.00000
  Tc7 Tc 0.64627 0.00000 0.64627 1.00000
  Tc8 Tc 0.00000 0.64627 0.64627 1.00000
Get direct link