Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm3PrSm6

Alexandria ALEX

Alex-ID: agm021781663 · Space group: P-31m (#162)

Basic Information

Formula
Tb2Pm3PrSm6
Alex-ID
agm021781663
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
405.36
ų
Cell a
6.3112
Å
Cell b
6.3112
Å
Cell c
11.7513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3PrSm6
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-56.5858
eV
Raw total energy
-56.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
13.0845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_400_spg12

Decomposition

Tb4Pm3Sm PmSm2 Pm2Pr PrSm4

Computed at

2025-03-23 07:04:54

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: agm021781663).

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 agm021781663
data_agm021781663
_cell_length_a     6.31119
_cell_length_b     6.31119
_cell_length_c     11.75126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       405.35649
_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 0.66667 0.33333 0.00000 1.00000
  Tb2 Tb 0.33333 0.66667 0.00000 1.00000
  Pm1 Pm 0.33333 0.66667 0.50000 1.00000
  Pm2 Pm 0.66667 0.33333 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33479 0.33479 0.24912 1.00000
  Sm2 Sm 0.00000 0.33479 0.75088 1.00000
  Sm3 Sm 0.66521 0.66521 0.75088 1.00000
  Sm4 Sm 0.66521 0.00000 0.24912 1.00000
  Sm5 Sm 0.00000 0.66521 0.24912 1.00000
  Sm6 Sm 0.33479 0.00000 0.75088 1.00000
Get direct link