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Tb5CeIn6

Alexandria ALEX

Alex-ID: agm014242501 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5CeIn6
Alex-ID
agm014242501
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.99
ų
Cell a
8.3549
Å
Cell b
8.3549
Å
Cell c
7.8137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeIn6
Tb
5.00 · 41.7%
Ce
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.4310
eV/atom
Corrected total energy
-50.8859
eV
Raw total energy
-50.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
12.2416
Total magnetisation
0.9774
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

CeIn TbIn

Computed at

2025-03-11 08:38:18

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: agm014242501).

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 agm014242501
data_agm014242501
_cell_length_a     8.35488
_cell_length_b     8.35488
_cell_length_c     7.81371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16488
_cell_volume       326.99222
_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 0.66397 0.33603 0.50000 1.00000
  Tb2 Tb 0.33252 0.66748 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.66748 0.33252 0.00000 1.00000
  Tb5 Tb 0.33603 0.66397 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83071 0.16929 0.25415 1.00000
  In2 In 0.83071 0.16929 0.74585 1.00000
  In3 In 0.50000 0.50000 0.74775 1.00000
  In4 In 0.50000 0.50000 0.25225 1.00000
  In5 In 0.16929 0.83071 0.25415 1.00000
  In6 In 0.16929 0.83071 0.74585 1.00000
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