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Pm6SbTe5

Alexandria ALEX

Alex-ID: agm003676959 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SbTe5
Alex-ID
agm003676959
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.57
ų
Cell a
7.7663
Å
Cell b
7.7340
Å
Cell c
7.7343
Å
α angle
60.00
°
β angle
80.46
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SbTe5
Pm
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3926
eV/atom
Corrected total energy
-65.0459
eV
Raw total energy
-65.0459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pm4SbTe3 PmTe

Computed at

2022-04-10 02:22:09.578188

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: agm003676959).

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 agm003676959
data_agm003676959
_cell_length_a     7.76625
_cell_length_b     7.73403
_cell_length_c     7.73427
_cell_angle_alpha  60.00104
_cell_angle_beta   80.45961
_cell_angle_gamma  70.64039
_cell_volume       379.57166
_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 0.75505 0.08165 0.32645 1.00000
  Pm2 Pm 0.24495 0.59189 0.32645 1.00000
  Pm3 Pm 0.24633 0.24429 1.00000 1.00000
  Pm4 Pm 0.75367 0.75571 0.00000 1.00000
  Pm5 Pm 0.75505 0.40811 0.67355 1.00000
  Pm6 Pm 0.24495 0.91835 0.67355 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16889 0.66222 1.00000
  Te2 Te 1.00000 0.33360 0.33281 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66640 0.66719 1.00000
  Te5 Te 0.50000 0.83111 0.33778 1.00000
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