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Pm3ThSb3

Alexandria ALEX

Alex-ID: agm003549641 · Space group: R-3 (#148)

Basic Information

Formula
Pm3ThSb3
Alex-ID
agm003549641
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.39
ų
Cell a
9.2739
Å
Cell b
9.2739
Å
Cell c
8.2592
Å
α angle
55.85
°
β angle
55.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ThSb3
Pm
6.00 · 42.9%
Th
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.8688
eV/atom
Corrected total energy
-80.2455
eV
Raw total energy
-80.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
9.6486
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

PmThSb PmSb

Computed at

2022-04-04 06:44:15.523635

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: agm003549641).

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 agm003549641
data_agm003549641
_cell_length_a     9.27392
_cell_length_b     9.27392
_cell_length_c     8.25924
_cell_angle_alpha  55.84547
_cell_angle_beta   55.84547
_cell_angle_gamma  60.00000
_cell_volume       468.39356
_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
  Pm1 Pm 0.18378 0.64733 0.25827 1.00000
  Pm2 Pm 0.91062 0.18378 0.25827 1.00000
  Pm3 Pm 0.64733 0.91062 0.25827 1.00000
  Pm4 Pm 0.35267 0.08938 0.74173 1.00000
  Pm5 Pm 0.08938 0.81622 0.74173 1.00000
  Pm6 Pm 0.81622 0.35267 0.74173 1.00000
  Th1 Th 0.33250 0.33250 0.00250 1.00000
  Th2 Th 0.66750 0.66750 0.99750 1.00000
  Sb1 Sb 0.46209 0.70043 0.76004 1.00000
  Sb2 Sb 0.70043 0.07744 0.76004 1.00000
  Sb3 Sb 0.07744 0.46209 0.76004 1.00000
  Sb4 Sb 0.92256 0.53791 0.23996 1.00000
  Sb5 Sb 0.29957 0.92256 0.23996 1.00000
  Sb6 Sb 0.53791 0.29957 0.23996 1.00000
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