Navigation

HEAS Data Platform · Materials Science Database

Tb5Pr3Sm4

Alexandria ALEX

Alex-ID: agm027861869 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Pr3Sm4
Alex-ID
agm027861869
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.99
ų
Cell a
6.3169
Å
Cell b
7.3037
Å
Cell c
9.0067
Å
α angle
90.00
°
β angle
103.54
°
γ angle
89.98
°

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
0.0110
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-56.3280
eV
Raw total energy
-56.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
16.5309
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_155_spg2

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2025-02-06 09:55:10

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: agm027861869).

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 agm027861869
data_agm027861869
_cell_length_a     6.31687
_cell_length_b     7.30375
_cell_length_c     9.00673
_cell_angle_alpha  90.00425
_cell_angle_beta   103.54403
_cell_angle_gamma  89.98077
_cell_volume       403.98589
_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 0.21974 0.50002 0.16437 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.72217 0.25286 0.16589 1.00000
  Tb4 Tb 0.27783 0.74714 0.83411 1.00000
  Tb5 Tb 0.78026 0.49998 0.83563 1.00000
  Pr1 Pr 0.50023 0.25273 0.49916 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.49977 0.74727 0.50084 1.00000
  Sm1 Sm 0.22328 0.00006 0.16461 1.00000
  Sm2 Sm 0.72119 0.74802 0.16516 1.00000
  Sm3 Sm 0.27881 0.25198 0.83484 1.00000
  Sm4 Sm 0.77672 0.99994 0.83539 1.00000
Get direct link