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Pm5Sb4Te

Alexandria ALEX

Alex-ID: agm003652829 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm5Sb4Te
Alex-ID
agm003652829
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.68
ų
Cell a
4.4880
Å
Cell b
4.4880
Å
Cell c
16.1855
Å
α angle
97.97
°
β angle
97.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sb4Te
Pm
5.00 · 50.0%
Sb
4.00 · 40.0%
Te
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.2566
eV/atom
Corrected total energy
-55.9507
eV
Raw total energy
-55.9507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Pm4Sb3Te Pm6Sb5Te

Computed at

2022-04-07 23:30:29.070823

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: agm003652829).

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 agm003652829
data_agm003652829
_cell_length_a     4.48799
_cell_length_b     4.48799
_cell_length_c     16.18546
_cell_angle_alpha  97.96931
_cell_angle_beta   97.96931
_cell_angle_gamma  90.00000
_cell_volume       319.68067
_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 0.10201 0.10201 0.20401 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.89799 0.89799 0.79599 1.00000
  Pm4 Pm 0.29982 0.29982 0.59964 1.00000
  Pm5 Pm 0.70018 0.70018 0.40036 1.00000
  Sb1 Sb 0.40088 0.40088 0.80176 1.00000
  Sb2 Sb 0.79974 0.79974 0.59949 1.00000
  Sb3 Sb 0.20026 0.20026 0.40051 1.00000
  Sb4 Sb 0.59912 0.59912 0.19824 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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