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TbSmIn

Alexandria ALEX

Alex-ID: agm048640174 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
TbSmIn
Alex-ID
agm048640174
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
354.58
ų
Cell a
5.2657
Å
Cell b
6.7799
Å
Cell c
9.9321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmIn
Tb
4.00 · 33.3%
Sm
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3431
eV/atom
Corrected total energy
-52.6193
eV
Raw total energy
-52.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.8273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2000_spg62

Decomposition

Sm2In Tb2In

Computed at

2025-01-02 15:01:35

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: agm048640174).

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 agm048640174
data_agm048640174
_cell_length_a     5.26568
_cell_length_b     6.77986
_cell_length_c     9.93212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.58240
_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 0.00000 0.03896 0.96262 1.00000
  Tb2 Tb 0.50000 0.31630 0.82266 1.00000
  Tb3 Tb 0.00000 0.53896 0.03738 1.00000
  Tb4 Tb 0.50000 0.81630 0.17734 1.00000
  Sm1 Sm 0.50000 0.97601 0.53693 1.00000
  Sm2 Sm 0.50000 0.47601 0.46307 1.00000
  Sm3 Sm 0.00000 0.19832 0.32019 1.00000
  Sm4 Sm 0.00000 0.69832 0.67981 1.00000
  In1 In 0.50000 0.29445 0.14093 1.00000
  In2 In 0.00000 0.22045 0.64844 1.00000
  In3 In 0.50000 0.79445 0.85907 1.00000
  In4 In 0.00000 0.72045 0.35156 1.00000
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