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Y2Ho6Tc

Alexandria ALEX

Alex-ID: agm097802585 · Space group: P4/mmm (#123)

Basic Information

Formula
Y2Ho6Tc
Alex-ID
agm097802585
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.68
ų
Cell a
5.2847
Å
Cell b
5.2847
Å
Cell c
9.9786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho6Tc
Y
2.00 · 22.2%
Ho
6.00 · 66.7%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-50.1169
eV
Raw total energy
-50.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

YHo8 Y5Ho Ho3Tc

Computed at

2025-04-07 07:29:05

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: agm097802585).

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 agm097802585
data_agm097802585
_cell_length_a     5.28466
_cell_length_b     5.28466
_cell_length_c     9.97860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.67863
_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 0.75092 1.00000
  Y2 Y 0.00000 0.00000 0.24908 1.00000
  Ho1 Ho 0.50000 0.50000 0.72783 1.00000
  Ho2 Ho 0.50000 0.50000 0.27217 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
  Ho6 Ho 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
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