Navigation

HEAS Data Platform · Materials Science Database

TbYHo2

Alexandria ALEX

Alex-ID: agm013604733 · Space group: P2_1/m (#11)

Basic Information

Formula
TbYHo2
Alex-ID
agm013604733
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.04
ų
Cell a
6.2793
Å
Cell b
5.6152
Å
Cell c
7.2616
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYHo2
Tb
2.00 · 25.0%
Y
2.00 · 25.0%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-40.4645
eV
Raw total energy
-40.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.7006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2025-07-01 14:39:14

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: agm013604733).

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 agm013604733
data_agm013604733
_cell_length_a     6.27933
_cell_length_b     5.61521
_cell_length_c     7.26163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00770
_cell_angle_gamma  90.00000
_cell_volume       256.04325
_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
  Tb1 Tb 0.58506 0.25000 0.37517 1.00000
  Tb2 Tb 0.41494 0.75000 0.62483 1.00000
  Y1 Y 0.08417 0.25000 0.12565 1.00000
  Y2 Y 0.91583 0.75000 0.87435 1.00000
  Ho1 Ho 0.08359 0.25000 0.62431 1.00000
  Ho2 Ho 0.41906 0.75000 0.12517 1.00000
  Ho3 Ho 0.58094 0.25000 0.87483 1.00000
  Ho4 Ho 0.91641 0.75000 0.37569 1.00000
Get direct link