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Tb2Sm4Sc

Alexandria ALEX

Alex-ID: agm017581378 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Sm4Sc
Alex-ID
agm017581378
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.01
ų
Cell a
17.6683
Å
Cell b
17.6683
Å
Cell c
17.6683
Å
α angle
168.40
°
β angle
168.40
°
γ angle
16.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Sc
Tb
2.00 · 28.6%
Sm
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-34.2451
eV
Raw total energy
-34.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3168
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Tb2Sm Sm Sc

Computed at

2025-06-27 19:03:11

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: agm017581378).

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 agm017581378
data_agm017581378
_cell_length_a     17.66831
_cell_length_b     17.66831
_cell_length_c     17.66831
_cell_angle_alpha  168.39956
_cell_angle_beta   168.39956
_cell_angle_gamma  16.43377
_cell_volume       223.00926
_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 0.56514 0.56514 0.00000 1.00000
  Tb2 Tb 0.43486 0.43486 0.00000 1.00000
  Sm1 Sm 0.71277 0.71277 0.00000 1.00000
  Sm2 Sm 0.28723 0.28723 0.00000 1.00000
  Sm3 Sm 0.86151 0.86151 0.00000 1.00000
  Sm4 Sm 0.13849 0.13849 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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