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Tb12Sc5In2

Alexandria ALEX

Alex-ID: agm003371065 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Sc5In2
Alex-ID
agm003371065
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.38
ų
Cell a
9.0816
Å
Cell b
8.7001
Å
Cell c
8.2894
Å
α angle
91.56
°
β angle
90.00
°
γ angle
121.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Sc5In2
Tb
12.00 · 63.2%
Sc
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-92.2847
eV
Raw total energy
-92.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1811
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Sc3In Tb3In Tb

Computed at

2022-03-12 02:38:00.592924

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: agm003371065).

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 agm003371065
data_agm003371065
_cell_length_a     9.08159
_cell_length_b     8.70005
_cell_length_c     8.28943
_cell_angle_alpha  91.56463
_cell_angle_beta   90.00000
_cell_angle_gamma  121.46163
_cell_volume       558.38012
_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 0.91165 0.82330 0.11725 1.00000
  Tb2 Tb 0.03478 0.69644 0.76403 1.00000
  Tb3 Tb 0.66165 0.69644 0.76403 1.00000
  Tb4 Tb 0.17615 0.75115 0.34356 1.00000
  Tb5 Tb 0.57500 0.75115 0.34356 1.00000
  Tb6 Tb 0.44318 0.88635 0.67311 1.00000
  Tb7 Tb 0.55682 0.11365 0.32689 1.00000
  Tb8 Tb 0.82385 0.24885 0.65644 1.00000
  Tb9 Tb 0.42500 0.24885 0.65644 1.00000
  Tb10 Tb 0.96522 0.30356 0.23597 1.00000
  Tb11 Tb 0.33835 0.30356 0.23597 1.00000
  Tb12 Tb 0.08835 0.17670 0.88275 1.00000
  Sc1 Sc 0.23331 0.46661 0.58157 1.00000
  Sc2 Sc 0.31258 0.62516 0.99036 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.68742 0.37484 0.00964 1.00000
  Sc5 Sc 0.76669 0.53339 0.41843 1.00000
  In1 In 0.67513 0.00000 1.00000 1.00000
  In2 In 0.32487 1.00000 0.00000 1.00000
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