Navigation

HEAS Data Platform · Materials Science Database

Y5HoTm12

Alexandria ALEX

Alex-ID: agm062011971 · Space group: Amm2 (#38)

Basic Information

Formula
Y5HoTm12
Alex-ID
agm062011971
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
559.31
ų
Cell a
10.7593
Å
Cell b
10.7593
Å
Cell c
5.5750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5HoTm12
Y
5.00 · 27.8%
Ho
1.00 · 5.6%
Tm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-90.5389
eV
Raw total energy
-90.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.9862
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

Y5Tm HoTm5 YTm2

Computed at

2025-03-13 03:05:23

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: agm062011971).

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 agm062011971
data_agm062011971
_cell_length_a     10.75926
_cell_length_b     10.75926
_cell_length_c     5.57501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92882
_cell_volume       559.30936
_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 0.47321 0.52679 0.50000 1.00000
  Y2 Y 0.13932 0.86068 0.50000 1.00000
  Y3 Y 0.80627 0.19373 0.50000 1.00000
  Y4 Y 0.69350 0.30650 0.00000 1.00000
  Y5 Y 0.36023 0.63977 0.00000 1.00000
  Ho1 Ho 0.02685 0.97315 0.00000 1.00000
  Tm1 Tm 0.80514 0.86074 0.50000 1.00000
  Tm2 Tm 0.13926 0.19486 0.50000 1.00000
  Tm3 Tm 0.69671 0.64040 0.00000 1.00000
  Tm4 Tm 0.35960 0.30329 0.00000 1.00000
  Tm5 Tm 0.36234 0.97321 0.00000 1.00000
  Tm6 Tm 0.02679 0.63766 0.00000 1.00000
  Tm7 Tm 0.02931 0.30586 0.00000 1.00000
  Tm8 Tm 0.69414 0.97069 0.00000 1.00000
  Tm9 Tm 0.47323 0.86262 0.50000 1.00000
  Tm10 Tm 0.80646 0.52904 0.50000 1.00000
  Tm11 Tm 0.13738 0.52677 0.50000 1.00000
  Tm12 Tm 0.47096 0.19354 0.50000 1.00000
Get direct link