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Tb3Ho2Sc

Alexandria ALEX

Alex-ID: agm003408530 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ho2Sc
Alex-ID
agm003408530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.90
ų
Cell a
3.4260
Å
Cell b
8.9017
Å
Cell c
12.7594
Å
α angle
78.16
°
β angle
82.28
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Sc
Tb
6.00 · 50.0%
Ho
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
0.1468
eV/atom
Corrected total energy
-57.0100
eV
Raw total energy
-57.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
20.9127
Total magnetisation
0.0141
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

Tb2Ho7 Tb2Ho Tb2HoSc5

Computed at

2022-02-14 11:42:46.024948

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: agm003408530).

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 agm003408530
data_agm003408530
_cell_length_a     3.42597
_cell_length_b     8.90174
_cell_length_c     12.75942
_cell_angle_alpha  78.15591
_cell_angle_beta   82.28459
_cell_angle_gamma  78.90521
_cell_volume       371.89978
_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 0.03684 0.14566 0.78066 1.00000
  Tb2 Tb 0.96316 0.85434 0.21934 1.00000
  Tb3 Tb 0.59955 0.82733 0.97358 1.00000
  Tb4 Tb 0.40045 0.17267 0.02642 1.00000
  Tb5 Tb 0.74329 0.80764 0.70578 1.00000
  Tb6 Tb 0.25671 0.19236 0.29422 1.00000
  Ho1 Ho 0.81992 0.47991 0.88025 1.00000
  Ho2 Ho 0.18008 0.52009 0.11975 1.00000
  Ho3 Ho 0.65575 0.15809 0.53042 1.00000
  Ho4 Ho 0.34425 0.84191 0.46958 1.00000
  Sc1 Sc 0.43720 0.48434 0.64126 1.00000
  Sc2 Sc 0.56280 0.51566 0.35874 1.00000
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