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HEAS Data Platform · Materials Science Database

Pm6ScTe8

Alexandria ALEX

Alex-ID: agm005997741 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm6ScTe8
Alex-ID
agm005997741
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
494.49
ų
Cell a
8.8762
Å
Cell b
8.8762
Å
Cell c
8.8762
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ScTe8
Pm
6.00 · 40.0%
Sc
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.4043
eV/atom
Corrected total energy
-81.0333
eV
Raw total energy
-81.0333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7874
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Pm5Te6 ScTe PmTe

Computed at

2023-08-31 12:22:35.169622

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: agm005997741).

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 agm005997741
data_agm005997741
_cell_length_a     8.87616
_cell_length_b     8.87616
_cell_length_c     8.87616
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       494.49281
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pm5 Pm 0.00000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.75697 0.24303 0.24303 1.00000
  Te4 Te 0.24303 0.75697 0.75697 1.00000
  Te5 Te 0.24303 0.24303 0.75697 1.00000
  Te6 Te 0.75697 0.75697 0.24303 1.00000
  Te7 Te 0.75697 0.24303 0.75697 1.00000
  Te8 Te 0.24303 0.75697 0.24303 1.00000
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