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Tb2Ce(ScIn2)3

Alexandria ALEX

Alex-ID: agm030332287 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Ce(ScIn2)3
Alex-ID
agm030332287
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.38
ų
Cell a
5.1812
Å
Cell b
7.4435
Å
Cell c
8.2004
Å
α angle
90.00
°
β angle
108.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(ScIn2)3
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
Sc
3.00 · 25.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-55.6772
eV
Raw total energy
-55.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
12.1279
Total magnetisation
1.1235
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

CeScIn2 TbIn ScIn

Computed at

2025-03-13 00:29:29

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: agm030332287).

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 agm030332287
data_agm030332287
_cell_length_a     5.18124
_cell_length_b     7.44347
_cell_length_c     8.20045
_cell_angle_alpha  90.00000
_cell_angle_beta   108.23684
_cell_angle_gamma  90.00000
_cell_volume       300.37617
_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 0.83122 0.00000 0.66549 1.00000
  Tb2 Tb 0.16878 0.00000 0.33451 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.16626 0.50000 0.32716 1.00000
  Sc2 Sc 0.83374 0.50000 0.67284 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  In1 In 0.67161 0.27315 0.33873 1.00000
  In2 In 0.00000 0.72886 0.00000 1.00000
  In3 In 0.32839 0.72685 0.66127 1.00000
  In4 In 0.32839 0.27315 0.66127 1.00000
  In5 In 0.00000 0.27114 0.00000 1.00000
  In6 In 0.67161 0.72685 0.33873 1.00000
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