Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm3SmIn6

Alexandria ALEX

Alex-ID: agm038468232 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Pm3SmIn6
Alex-ID
agm038468232
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.15
ų
Cell a
8.4598
Å
Cell b
8.4598
Å
Cell c
7.7798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3SmIn6
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Sm
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4690
eV/atom
Corrected total energy
-50.4864
eV
Raw total energy
-50.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.7161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

TbPmIn2 Pm2SmIn3 PmSm2In3

Computed at

2024-11-15 01:36:40.789508

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: agm038468232).

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 agm038468232
data_agm038468232
_cell_length_a     8.45977
_cell_length_b     8.45977
_cell_length_c     7.77980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11982
_cell_volume       334.14916
_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 0.66711 0.33289 0.50000 1.00000
  Tb2 Tb 0.33289 0.66711 0.50000 1.00000
  Pm1 Pm 0.33448 0.66552 0.00000 1.00000
  Pm2 Pm 0.66552 0.33448 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.83210 0.16790 0.25534 1.00000
  In2 In 0.50000 0.50000 0.74419 1.00000
  In3 In 0.16790 0.83210 0.74466 1.00000
  In4 In 0.16790 0.83210 0.25534 1.00000
  In5 In 0.50000 0.50000 0.25581 1.00000
  In6 In 0.83210 0.16790 0.74466 1.00000
Get direct link