Navigation

HEAS Data Platform · Materials Science Database

Tb5(Sm3Sc)2

Alexandria ALEX

Alex-ID: agm005657237 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5(Sm3Sc)2
Alex-ID
agm005657237
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
832.06
ų
Cell a
3.5806
Å
Cell b
11.4067
Å
Cell c
20.3724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Sm3Sc)2
Tb
10.00 · 38.5%
Sm
12.00 · 46.2%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-126.6932
eV
Raw total energy
-126.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.1938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

Tb2Sm Sm Sc

Computed at

2023-06-20 22:49:07.573494

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: agm005657237).

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 agm005657237
data_agm005657237
_cell_length_a     3.58059
_cell_length_b     11.40669
_cell_length_c     20.37241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.06268
_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 0.50000 0.44184 0.42134 1.00000
  Tb2 Tb 0.50000 0.55816 0.57866 1.00000
  Tb3 Tb 0.50000 0.94184 0.07866 1.00000
  Tb4 Tb 0.50000 0.05816 0.92134 1.00000
  Tb5 Tb 0.50000 0.64606 0.27895 1.00000
  Tb6 Tb 0.50000 0.35394 0.72105 1.00000
  Tb7 Tb 0.50000 0.14606 0.22105 1.00000
  Tb8 Tb 0.50000 0.85394 0.77895 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.16871 0.38248 1.00000
  Sm2 Sm 0.00000 0.83129 0.61752 1.00000
  Sm3 Sm 0.00000 0.66871 0.11752 1.00000
  Sm4 Sm 0.00000 0.33129 0.88248 1.00000
  Sm5 Sm 0.50000 0.41945 0.15532 1.00000
  Sm6 Sm 0.50000 0.58055 0.84468 1.00000
  Sm7 Sm 0.50000 0.91945 0.34468 1.00000
  Sm8 Sm 0.50000 0.08055 0.65532 1.00000
  Sm9 Sm 0.00000 0.71751 0.44561 1.00000
  Sm10 Sm 0.00000 0.28249 0.55439 1.00000
  Sm11 Sm 0.00000 0.21751 0.05439 1.00000
  Sm12 Sm 0.00000 0.78249 0.94561 1.00000
  Sc1 Sc 0.00000 0.38743 0.28717 1.00000
  Sc2 Sc 0.00000 0.61257 0.71283 1.00000
  Sc3 Sc 0.00000 0.88743 0.21283 1.00000
  Sc4 Sc 0.00000 0.11257 0.78717 1.00000
Get direct link