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TbSc4In

Alexandria ALEX

Alex-ID: agm003736768 · Space group: Cmcm (#63)

Basic Information

Formula
TbSc4In
Alex-ID
agm003736768
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
311.19
ų
Cell a
4.9945
Å
Cell b
6.7625
Å
Cell c
9.5460
Å
α angle
90.00
°
β angle
105.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc4In
Tb
2.00 · 16.7%
Sc
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-65.7856
eV
Raw total energy
-65.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.9912
Total magnetisation
1.4896
μB

Additional Information

Prototype ID

ABC4_1863_spg36

Decomposition

Sc3In Tb Sc

Computed at

2022-04-18 23:36:53.762392

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: agm003736768).

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 agm003736768
data_agm003736768
_cell_length_a     4.99453
_cell_length_b     6.76245
_cell_length_c     9.54603
_cell_angle_alpha  90.00000
_cell_angle_beta   105.16515
_cell_angle_gamma  90.00000
_cell_volume       311.19157
_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 0.12312 0.25000 0.24624 1.00000
  Tb2 Tb 0.87688 0.75000 0.75376 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.66592 0.96725 0.33183 1.00000
  Sc4 Sc 0.33408 0.03275 0.66817 1.00000
  Sc5 Sc 0.33408 0.46725 0.66817 1.00000
  Sc6 Sc 0.66592 0.53275 0.33183 1.00000
  Sc7 Sc 0.06199 0.75000 0.12399 1.00000
  Sc8 Sc 0.93801 0.25000 0.87601 1.00000
  In1 In 0.21760 0.75000 0.43520 1.00000
  In2 In 0.78240 0.25000 0.56480 1.00000
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