Navigation

HEAS Data Platform · Materials Science Database

TbSmHo

Alexandria ALEX

Alex-ID: agm017379403 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbSmHo
Alex-ID
agm017379403
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
196.65
ų
Cell a
9.6515
Å
Cell b
9.6515
Å
Cell c
5.7171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmHo
Tb
2.00 · 33.3%
Sm
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-27.7483
eV
Raw total energy
-27.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7441
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2025-04-16 18:11:58

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: agm017379403).

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 agm017379403
data_agm017379403
_cell_length_a     9.65147
_cell_length_b     9.65147
_cell_length_c     5.71709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.32964
_cell_volume       196.65328
_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 0.22278 0.77722 0.25000 1.00000
  Tb2 Tb 0.77722 0.22278 0.75000 1.00000
  Sm1 Sm 0.88911 0.11089 0.25000 1.00000
  Sm2 Sm 0.11089 0.88911 0.75000 1.00000
  Ho1 Ho 0.55496 0.44504 0.25000 1.00000
  Ho2 Ho 0.44504 0.55496 0.75000 1.00000
Get direct link