Navigation

HEAS Data Platform · Materials Science Database

Tb3Pm7Sm

Alexandria ALEX

Alex-ID: agm003583643 · Space group: P3m1 (#156)

Basic Information

Formula
Tb3Pm7Sm
Alex-ID
agm003583643
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
390.15
ų
Cell a
8.6949
Å
Cell b
7.1981
Å
Cell c
7.1981
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm7Sm
Tb
3.00 · 27.3%
Pm
7.00 · 63.6%
Sm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
0.1838
eV/atom
Corrected total energy
-49.8530
eV
Raw total energy
-49.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3388
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

PmSm2 Tb4Pm3Sm Pm

Computed at

2022-04-07 14:15:15.621525

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: agm003583643).

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 agm003583643
data_agm003583643
_cell_length_a     8.69486
_cell_length_b     7.19813
_cell_length_c     7.19813
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.15109
_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 0.78300 0.49991 0.50009 1.00000
  Tb2 Tb 0.78300 0.49991 0.99982 1.00000
  Tb3 Tb 0.78300 0.00018 0.50009 1.00000
  Pm1 Pm 0.11142 0.16728 0.83272 1.00000
  Pm2 Pm 0.11142 0.16728 0.33457 1.00000
  Pm3 Pm 0.12342 0.66667 0.33333 1.00000
  Pm4 Pm 0.45506 0.83275 0.16725 1.00000
  Pm5 Pm 0.45506 0.33450 0.16725 1.00000
  Pm6 Pm 0.45506 0.83275 0.66550 1.00000
  Pm7 Pm 0.11142 0.66543 0.83272 1.00000
  Sm1 Sm 0.44324 0.33333 0.66667 1.00000
Get direct link