Navigation

HEAS Data Platform · Materials Science Database

Tb5PrSm3

Alexandria ALEX

Alex-ID: agm003564992 · Space group: C2/m (#12)

Basic Information

Formula
Tb5PrSm3
Alex-ID
agm003564992
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
669.45
ų
Cell a
9.5721
Å
Cell b
9.5721
Å
Cell c
11.7383
Å
α angle
52.47
°
β angle
52.47
°
γ angle
73.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrSm3
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Sm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.5010
eV/atom
Formation energy
0.4967
eV/atom
Corrected total energy
-75.2916
eV
Raw total energy
-75.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
25.2397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_209_spg12

Decomposition

Tb4PrSm3 Tb5Pr Tb2Sm

Computed at

2022-03-25 04:53:28.522168

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: agm003564992).

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 agm003564992
data_agm003564992
_cell_length_a     9.57212
_cell_length_b     9.57212
_cell_length_c     11.73832
_cell_angle_alpha  52.47398
_cell_angle_beta   52.47398
_cell_angle_gamma  73.70275
_cell_volume       669.45093
_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 0.85070 0.35098 0.25166 1.00000
  Tb2 Tb 0.25675 0.74325 0.00000 1.00000
  Tb3 Tb 0.82084 0.82084 0.95349 1.00000
  Tb4 Tb 0.49844 0.49844 0.22386 1.00000
  Tb5 Tb 0.50156 0.50156 0.77614 1.00000
  Tb6 Tb 0.17916 0.17916 0.04651 1.00000
  Tb7 Tb 0.35098 0.85070 0.25166 1.00000
  Tb8 Tb 0.74325 0.25675 0.00000 1.00000
  Tb9 Tb 0.14930 0.64902 0.74834 1.00000
  Tb10 Tb 0.64902 0.14930 0.74834 1.00000
  Pr1 Pr 0.16266 0.16266 0.58942 1.00000
  Pr2 Pr 0.83734 0.83734 0.41058 1.00000
  Sm1 Sm 0.69256 0.69256 0.81400 1.00000
  Sm2 Sm 0.66084 0.66084 0.35821 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Sm5 Sm 0.30744 0.30744 0.18600 1.00000
  Sm6 Sm 0.33916 0.33916 0.64179 1.00000
Get direct link