Navigation

HEAS Data Platform · Materials Science Database

Y(TcB)4

Alexandria ALEX

Alex-ID: agm003592151 · Space group: P4_2/n (#86)

Basic Information

Formula
Y(TcB)4
Alex-ID
agm003592151
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
230.98
ų
Cell a
4.2540
Å
Cell b
7.3687
Å
Cell c
7.3687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TcB)4
Y
2.00 · 11.1%
Tc
8.00 · 44.4%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.4244
eV/atom
Corrected total energy
-156.9119
eV
Raw total energy
-156.9119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

YTcB4 YTcB2 Tc7B3

Computed at

2022-04-04 15:01:34.446622

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: agm003592151).

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 agm003592151
data_agm003592151
_cell_length_a     4.25398
_cell_length_b     7.36866
_cell_length_c     7.36866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.97944
_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
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.36799 0.36683 0.87450 1.00000
  Tc2 Tc 0.86799 0.62550 0.86683 1.00000
  Tc3 Tc 0.36799 0.63317 0.12550 1.00000
  Tc4 Tc 0.13201 0.13317 0.62550 1.00000
  Tc5 Tc 0.63201 0.87450 0.63317 1.00000
  Tc6 Tc 0.13201 0.86683 0.37450 1.00000
  Tc7 Tc 0.86799 0.37450 0.13317 1.00000
  Tc8 Tc 0.63201 0.12550 0.36683 1.00000
  B1 B 0.63073 0.82430 0.31520 1.00000
  B2 B 0.63073 0.17570 0.68480 1.00000
  B3 B 0.13073 0.81520 0.67570 1.00000
  B4 B 0.86927 0.32430 0.81520 1.00000
  B5 B 0.86927 0.67570 0.18480 1.00000
  B6 B 0.36927 0.31520 0.17570 1.00000
  B7 B 0.36927 0.68480 0.82430 1.00000
  B8 B 0.13073 0.18480 0.32430 1.00000
Get direct link