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HEAS Data Platform · Materials Science Database

Tb5SmSc

Alexandria ALEX

Alex-ID: agm005756845 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb5SmSc
Alex-ID
agm005756845
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
441.67
ų
Cell a
3.5728
Å
Cell b
9.2434
Å
Cell c
13.7361
Å
α angle
103.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmSc
Tb
10.00 · 71.4%
Sm
2.00 · 14.3%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
0.0721
eV/atom
Corrected total energy
-67.4245
eV
Raw total energy
-67.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
23.0605
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC5_916_spg11

Decomposition

Tb5Sm Sc

Computed at

2023-07-15 03:03:46.569434

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: agm005756845).

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 agm005756845
data_agm005756845
_cell_length_a     3.57285
_cell_length_b     9.24343
_cell_length_c     13.73613
_cell_angle_alpha  103.19411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.66571
_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 0.25000 0.01071 0.37254 1.00000
  Tb2 Tb 0.75000 0.20066 0.88225 1.00000
  Tb3 Tb 0.75000 0.33257 0.50689 1.00000
  Tb4 Tb 0.25000 0.41669 0.08209 1.00000
  Tb5 Tb 0.25000 0.34811 0.72076 1.00000
  Tb6 Tb 0.75000 0.65189 0.27924 1.00000
  Tb7 Tb 0.75000 0.58331 0.91791 1.00000
  Tb8 Tb 0.25000 0.66743 0.49311 1.00000
  Tb9 Tb 0.25000 0.79934 0.11775 1.00000
  Tb10 Tb 0.75000 0.98929 0.62746 1.00000
  Sm1 Sm 0.75000 0.11218 0.13296 1.00000
  Sm2 Sm 0.25000 0.88782 0.86704 1.00000
  Sc1 Sc 0.25000 0.35005 0.30633 1.00000
  Sc2 Sc 0.75000 0.64995 0.69367 1.00000
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