Navigation

HEAS Data Platform · Materials Science Database

Tb5Pr3Sm4

Alexandria ALEX

Alex-ID: agm005698444 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Pr3Sm4
Alex-ID
agm005698444
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.02
ų
Cell a
7.2419
Å
Cell b
11.4547
Å
Cell c
13.0578
Å
α angle
151.30
°
β angle
56.40
°
γ angle
129.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr3Sm4
Tb
5.00 · 41.7%
Pr
3.00 · 25.0%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-56.1933
eV
Raw total energy
-56.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
16.2806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2023-06-29 13:04:52.994085

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: agm005698444).

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 agm005698444
data_agm005698444
_cell_length_a     7.24192
_cell_length_b     11.45471
_cell_length_c     13.05778
_cell_angle_alpha  151.29835
_cell_angle_beta   56.39845
_cell_angle_gamma  129.21881
_cell_volume       403.01881
_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 0.33139 0.66693 0.83500 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.74986 0.50115 0.00088 1.00000
  Tb4 Tb 0.25014 0.49885 0.99912 1.00000
  Tb5 Tb 0.66861 0.33307 0.16500 1.00000
  Pr1 Pr 0.58302 0.16587 0.33271 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.41698 0.83413 0.66729 1.00000
  Sm1 Sm 0.91775 0.83582 0.66847 1.00000
  Sm2 Sm 0.83140 0.66407 0.83274 1.00000
  Sm3 Sm 0.16860 0.33593 0.16726 1.00000
  Sm4 Sm 0.08225 0.16418 0.33153 1.00000
Get direct link