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CaTb6Sm5

Alexandria ALEX

Alex-ID: agm006134516 · Space group: C2/m (#12)

Basic Information

Formula
CaTb6Sm5
Alex-ID
agm006134516
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.41
ų
Cell a
6.2532
Å
Cell b
8.0736
Å
Cell c
8.0736
Å
α angle
84.30
°
β angle
97.41
°
γ angle
97.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb6Sm5
Ca
1.00 · 8.3%
Tb
6.00 · 50.0%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-52.8941
eV
Raw total energy
-52.8941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Tb2Sm Ca Sm

Computed at

2023-08-20 16:32:05.916586

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: agm006134516).

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 agm006134516
data_agm006134516
_cell_length_a     6.25322
_cell_length_b     8.07356
_cell_length_c     8.07356
_cell_angle_alpha  84.30478
_cell_angle_beta   97.40524
_cell_angle_gamma  97.40522
_cell_volume       399.41157
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.74664 0.91539 0.57653 1.00000
  Tb2 Tb 0.25336 0.42347 0.08461 1.00000
  Tb3 Tb 0.25671 0.74790 0.74790 1.00000
  Tb4 Tb 0.74329 0.25210 0.25210 1.00000
  Tb5 Tb 0.74664 0.57653 0.91539 1.00000
  Tb6 Tb 0.25336 0.08461 0.42347 1.00000
  Sm1 Sm 0.50000 0.82954 0.17046 1.00000
  Sm2 Sm 0.00000 0.66191 0.33809 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 1.00000 0.33809 0.66191 1.00000
  Sm5 Sm 0.50000 0.17046 0.82954 1.00000
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