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Tb4Sm3Sc

Alexandria ALEX

Alex-ID: agm005995653 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb4Sm3Sc
Alex-ID
agm005995653
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
501.23
ų
Cell a
8.6776
Å
Cell b
8.6776
Å
Cell c
9.0531
Å
α angle
118.64
°
β angle
118.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Sc
Sc
2.00 · 12.5%
Tb
8.00 · 50.0%
Sm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-76.7207
eV
Raw total energy
-76.7207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.9619
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB3C4_74_spg140

Decomposition

Tb2Sm Sm Sc

Computed at

2023-10-05 08:49:53.671702

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: agm005995653).

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 agm005995653
data_agm005995653
_cell_length_a     8.67759
_cell_length_b     8.67759
_cell_length_c     9.05308
_cell_angle_alpha  118.63719
_cell_angle_beta   118.63719
_cell_angle_gamma  90.00000
_cell_volume       501.23203
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.49013 0.99013 0.67610 1.00000
  Tb2 Tb 0.18597 0.68597 0.67610 1.00000
  Tb3 Tb 0.68597 0.49013 0.67610 1.00000
  Tb4 Tb 0.99013 0.18597 0.67610 1.00000
  Tb5 Tb 0.50987 0.00987 0.32390 1.00000
  Tb6 Tb 0.81403 0.31403 0.32390 1.00000
  Tb7 Tb 0.31403 0.50987 0.32390 1.00000
  Tb8 Tb 0.00987 0.81403 0.32390 1.00000
  Sm1 Sm 0.75000 0.75000 0.50000 1.00000
  Sm2 Sm 0.25000 0.25000 0.50000 1.00000
  Sm3 Sm 0.85365 0.35365 1.00000 1.00000
  Sm4 Sm 0.14635 0.64635 0.00000 1.00000
  Sm5 Sm 0.64635 0.85365 0.00000 1.00000
  Sm6 Sm 0.35365 0.14635 1.00000 1.00000
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