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Y4Ho2Tc

Alexandria ALEX

Alex-ID: agm083545187 · Space group: P1 (#1)

Basic Information

Formula
Y4Ho2Tc
Alex-ID
agm083545187
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.10
ų
Cell a
6.2355
Å
Cell b
7.0107
Å
Cell c
9.4967
Å
α angle
90.40
°
β angle
89.75
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho2Tc
Y
8.00 · 57.1%
Ho
4.00 · 28.6%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-91.3501
eV
Raw total energy
-91.3501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
15.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6081_spg1

Decomposition

YHo2Tc Y15Ho Y3Tc

Computed at

2025-02-26 06:13:34

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: agm083545187).

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 agm083545187
data_agm083545187
_cell_length_a     6.23548
_cell_length_b     7.01071
_cell_length_c     9.49670
_cell_angle_alpha  90.39868
_cell_angle_beta   89.75032
_cell_angle_gamma  90.75602
_cell_volume       415.09895
_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 0.12658 0.39854 0.52384 1.00000
  Y2 Y 0.82624 0.03567 0.69606 1.00000
  Y3 Y 0.33922 0.17272 0.21495 1.00000
  Y4 Y 0.87259 0.31462 0.02233 1.00000
  Y5 Y 0.66139 0.54488 0.33199 1.00000
  Y6 Y 0.33930 0.17119 0.82994 1.00000
  Y7 Y 0.17416 0.67413 0.19966 1.00000
  Y8 Y 0.17328 0.67511 0.84773 1.00000
  Ho1 Ho 0.65938 0.53892 0.71682 1.00000
  Ho2 Ho 0.82418 0.04384 0.34501 1.00000
  Ho3 Ho 0.33337 0.89352 0.52163 1.00000
  Ho4 Ho 0.66735 0.82145 0.02350 1.00000
  Tc1 Tc 0.46439 0.47128 0.02162 1.00000
  Tc2 Tc 0.53856 0.24412 0.52294 1.00000
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