Navigation

HEAS Data Platform · Materials Science Database

Tb2Ho(TmSc)2

Alexandria ALEX

Alex-ID: agm017247669 · Space group: R3m (#160)

Basic Information

Formula
Tb2Ho(TmSc)2
Alex-ID
agm017247669
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
203.52
ų
Cell a
3.4833
Å
Cell b
3.4833
Å
Cell c
19.4690
Å
α angle
84.88
°
β angle
95.12
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho(TmSc)2
Tb
2.00 · 28.6%
Ho
1.00 · 14.3%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-35.2149
eV
Raw total energy
-35.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9929
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

Tb5Tm Tb2Ho Tb2HoSc5 HoTm5

Computed at

2025-06-27 09:04:13

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: agm017247669).

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 agm017247669
data_agm017247669
_cell_length_a     3.48332
_cell_length_b     3.48332
_cell_length_c     19.46895
_cell_angle_alpha  84.87735
_cell_angle_beta   95.12265
_cell_angle_gamma  119.98291
_cell_volume       203.52295
_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 0.80919 0.19081 0.22087 1.00000
  Tb2 Tb 0.32821 0.67179 0.77893 1.00000
  Ho1 Ho 0.90242 0.09758 0.49932 1.00000
  Tm1 Tm 0.71176 0.28824 0.92812 1.00000
  Tm2 Tm 0.09359 0.90641 0.07274 1.00000
  Sc1 Sc 0.61514 0.38486 0.63911 1.00000
  Sc2 Sc 0.52277 0.47723 0.36091 1.00000
Get direct link