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Y4Tc5

Alexandria ALEX

Alex-ID: agm005503541 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Tc5
Alex-ID
agm005503541
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.86
ų
Cell a
7.4986
Å
Cell b
7.4986
Å
Cell c
7.4986
Å
α angle
92.89
°
β angle
92.89
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Tc5
Y
4.00 · 44.4%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4629
eV/atom
Formation energy
0.3095
eV/atom
Corrected total energy
-74.8971
eV
Raw total energy
-74.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8829
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A4B5_8_spg87

Decomposition

Y3Tc YTc2

Computed at

2023-03-19 16:00:45.380789

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: agm005503541).

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 agm005503541
data_agm005503541
_cell_length_a     7.49855
_cell_length_b     7.49855
_cell_length_c     7.49855
_cell_angle_alpha  92.89227
_cell_angle_beta   92.89227
_cell_angle_gamma  154.03785
_cell_volume       179.86332
_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 0.69815 0.00000 0.69815 1.00000
  Y2 Y 0.30185 0.00000 0.30185 1.00000
  Y3 Y 0.00000 0.30185 0.30185 1.00000
  Y4 Y 0.00000 0.69815 0.69815 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.66854 0.33146 0.00000 1.00000
  Tc3 Tc 0.33146 0.66854 0.00000 1.00000
  Tc4 Tc 0.33146 0.33146 0.66292 1.00000
  Tc5 Tc 0.66854 0.66854 0.33708 1.00000
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