Navigation

HEAS Data Platform · Materials Science Database

Y6HoTm4

Alexandria ALEX

Alex-ID: agm003662949 · Space group: P-6m2 (#187)

Basic Information

Formula
Y6HoTm4
Alex-ID
agm003662949
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
358.89
ų
Cell a
3.5283
Å
Cell b
10.8376
Å
Cell c
10.8376
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoTm4
Y
6.00 · 54.5%
Ho
1.00 · 9.1%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.1596
eV/atom
Corrected total energy
-59.4876
eV
Raw total energy
-59.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8019
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Y5Tm HoTm5 Y5Ho

Computed at

2022-04-08 13:51:11.091702

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: agm003662949).

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 agm003662949
data_agm003662949
_cell_length_a     3.52833
_cell_length_b     10.83760
_cell_length_c     10.83760
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.89403
_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 0.52091 0.04182 1.00000
  Y2 Y 0.50000 0.63452 0.81726 1.00000
  Y3 Y 0.00000 0.52091 0.47909 1.00000
  Y4 Y 0.00000 0.95818 0.47909 1.00000
  Y5 Y 0.50000 0.18274 0.81726 1.00000
  Y6 Y 0.50000 0.18274 0.36548 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.84066 0.68132 1.00000
  Tm2 Tm 0.50000 0.31868 0.15934 1.00000
  Tm3 Tm 0.50000 0.84066 0.15934 1.00000
  Tm4 Tm 0.00000 0.33333 0.66667 1.00000
Get direct link