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TbHo2(TmSc)2

Alexandria ALEX

Alex-ID: agm017429893 · Space group: R3m (#160)

Basic Information

Formula
TbHo2(TmSc)2
Alex-ID
agm017429893
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
203.68
ų
Cell a
3.5012
Å
Cell b
3.5012
Å
Cell c
19.2913
Å
α angle
84.81
°
β angle
95.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2(TmSc)2
Tb
1.00 · 14.3%
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-35.2006
eV
Raw total energy
-35.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9530
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB2C2D2_336_spg164

Decomposition

Tb2Ho7 TbHo8 Tb2HoSc5 HoTm5

Computed at

2025-05-28 02:38:46

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: agm017429893).

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 agm017429893
data_agm017429893
_cell_length_a     3.50124
_cell_length_b     3.50124
_cell_length_c     19.29129
_cell_angle_alpha  84.81175
_cell_angle_beta   95.18825
_cell_angle_gamma  120.00275
_cell_volume       203.67786
_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 0.40645 0.59355 0.41582 1.00000
  Ho1 Ho 0.31347 0.68653 0.13681 1.00000
  Ho2 Ho 0.49906 0.50094 0.69475 1.00000
  Tm1 Tm 0.88160 0.11840 0.84226 1.00000
  Tm2 Tm 0.59709 0.40291 0.98818 1.00000
  Sc1 Sc 0.78641 0.21359 0.55649 1.00000
  Sc2 Sc 0.69303 0.30697 0.27504 1.00000
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