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Tb7Ho12Sc

Alexandria ALEX

Alex-ID: agm005778973 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb7Ho12Sc
Alex-ID
agm005778973
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
653.17
ų
Cell a
6.6130
Å
Cell b
10.9046
Å
Cell c
10.9046
Å
α angle
63.98
°
β angle
78.34
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Ho12Sc
Tb
7.00 · 35.0%
Ho
12.00 · 60.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.3218
eV/atom
Formation energy
0.3154
eV/atom
Corrected total energy
-87.3911
eV
Raw total energy
-87.3911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.0797
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Tb2Ho7 Tb2Ho Tb2HoSc5

Computed at

2023-07-16 09:14:03.028015

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: agm005778973).

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 agm005778973
data_agm005778973
_cell_length_a     6.61301
_cell_length_b     10.90460
_cell_length_c     10.90459
_cell_angle_alpha  63.97875
_cell_angle_beta   78.33710
_cell_angle_gamma  101.66250
_cell_volume       653.17283
_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 0.80555 0.16420 0.13513 1.00000
  Tb2 Tb 0.05931 0.86487 0.29933 1.00000
  Tb3 Tb 0.35864 0.29933 0.83580 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.64136 0.70067 0.16420 1.00000
  Tb6 Tb 0.94069 0.13513 0.70067 1.00000
  Tb7 Tb 0.19445 0.83580 0.86487 1.00000
  Ho1 Ho 0.73368 0.47949 0.06531 1.00000
  Ho2 Ho 0.20101 0.93469 0.54480 1.00000
  Ho3 Ho 0.29676 0.21156 0.21254 1.00000
  Ho4 Ho 0.49071 0.78746 0.42409 1.00000
  Ho5 Ho 0.74581 0.54480 0.52051 1.00000
  Ho6 Ho 0.91480 0.42409 0.78844 1.00000
  Ho7 Ho 0.08520 0.57591 0.21156 1.00000
  Ho8 Ho 0.25419 0.45520 0.47949 1.00000
  Ho9 Ho 0.50929 0.21254 0.57591 1.00000
  Ho10 Ho 0.70324 0.78844 0.78746 1.00000
  Ho11 Ho 0.79899 0.06531 0.45520 1.00000
  Ho12 Ho 0.26632 0.52051 0.93469 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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