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Y5Ho4Tm

Alexandria ALEX

Alex-ID: agm003640862 · Space group: I4 (#79)

Basic Information

Formula
Y5Ho4Tm
Alex-ID
agm003640862
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
325.54
ų
Cell a
6.2664
Å
Cell b
7.8592
Å
Cell c
7.8592
Å
α angle
80.85
°
β angle
66.51
°
γ angle
66.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho4Tm
Y
5.00 · 50.0%
Ho
4.00 · 40.0%
Tm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
0.3126
eV/atom
Corrected total energy
-51.9750
eV
Raw total energy
-51.9750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.7746
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

HoTm2 Ho7Tm2 Y5Ho

Computed at

2022-04-08 07:29:13.171322

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: agm003640862).

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 agm003640862
data_agm003640862
_cell_length_a     6.26644
_cell_length_b     7.85923
_cell_length_c     7.85923
_cell_angle_alpha  80.85488
_cell_angle_beta   66.50511
_cell_angle_gamma  66.50511
_cell_volume       325.54455
_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 0.80635 0.37935 0.91405 1.00000
  Y2 Y 0.18570 0.91405 0.62065 1.00000
  Y3 Y 0.72040 0.08595 0.37935 1.00000
  Y4 Y 0.09976 0.62065 0.08595 1.00000
  Y5 Y 0.67811 1.00000 1.00000 1.00000
  Ho1 Ho 0.40251 0.39609 0.69988 1.00000
  Ho2 Ho 0.79860 0.69988 0.60391 1.00000
  Ho3 Ho 0.10238 0.30012 0.39609 1.00000
  Ho4 Ho 0.49847 0.60391 0.30012 1.00000
  Tm1 Tm 0.21802 1.00000 1.00000 1.00000
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