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Tb2SmHo2

Alexandria ALEX

Alex-ID: agm014239269 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2SmHo2
Alex-ID
agm014239269
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
159.75
ų
Cell a
3.5779
Å
Cell b
3.5779
Å
Cell c
14.4091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmHo2
Tb
2.00 · 40.0%
Sm
1.00 · 20.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-23.0561
eV
Raw total energy
-23.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7666
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2025-04-14 00:17:14

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: agm014239269).

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 agm014239269
data_agm014239269
_cell_length_a     3.57793
_cell_length_b     3.57793
_cell_length_c     14.40905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.74576
_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 0.33333 0.66667 0.90052 1.00000
  Tb2 Tb 0.66667 0.33333 0.09948 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66667 0.33333 0.70199 1.00000
  Ho2 Ho 0.33333 0.66667 0.29801 1.00000
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