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TbPm4Sm3Sb8

Alexandria ALEX

Alex-ID: agm044480863 · Space group: R-3m (#166)

Basic Information

Formula
TbPm4Sm3Sb8
Alex-ID
agm044480863
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.54
ų
Cell a
8.9459
Å
Cell b
8.9459
Å
Cell c
8.9459
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm4Sm3Sb8
Tb
1.00 · 6.3%
Pm
4.00 · 25.0%
Sm
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.1768
eV/atom
Corrected total energy
-89.6129
eV
Raw total energy
-89.6129
eV

Electronic Structure

Indirect band gap
0.0032
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.1283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm3SmSb4 Tb3SmSb4 PmSm3Sb4

Computed at

2025-01-06 23:25:19

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: agm044480863).

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 agm044480863
data_agm044480863
_cell_length_a     8.94588
_cell_length_b     8.94588
_cell_length_c     8.94588
_cell_angle_alpha  60.02651
_cell_angle_beta   60.02651
_cell_angle_gamma  60.02651
_cell_volume       506.54169
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.75100 0.24806 0.24806 1.00000
  Sb2 Sb 0.24806 0.75100 0.24806 1.00000
  Sb3 Sb 0.25044 0.25044 0.25044 1.00000
  Sb4 Sb 0.24806 0.24806 0.75100 1.00000
  Sb5 Sb 0.75194 0.75194 0.24900 1.00000
  Sb6 Sb 0.74956 0.74956 0.74956 1.00000
  Sb7 Sb 0.75194 0.24900 0.75194 1.00000
  Sb8 Sb 0.24900 0.75194 0.75194 1.00000
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