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PmScBiTe

Alexandria ALEX

Alex-ID: agm005190851 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmScBiTe
Alex-ID
agm005190851
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.03
ų
Cell a
5.2384
Å
Cell b
5.2384
Å
Cell c
11.5553
Å
α angle
76.90
°
β angle
76.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScBiTe
Pm
2.00 · 25.0%
Sc
2.00 · 25.0%
Bi
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-0.8244
eV/atom
Corrected total energy
-42.8050
eV
Raw total energy
-42.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.7193
Total magnetisation
1.4024
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Pm4Bi3Te Sc2BiTe ScTe

Computed at

2022-07-10 17:48:21.434725

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: agm005190851).

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 agm005190851
data_agm005190851
_cell_length_a     5.23842
_cell_length_b     5.23842
_cell_length_c     11.55530
_cell_angle_alpha  76.89904
_cell_angle_beta   76.89904
_cell_angle_gamma  60.00000
_cell_volume       265.03497
_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 0.60986 0.60986 0.17043 1.00000
  Pm2 Pm 0.39014 0.39014 0.82957 1.00000
  Sc1 Sc 0.79403 0.79403 0.61792 1.00000
  Sc2 Sc 0.20597 0.20597 0.38208 1.00000
  Bi1 Bi 0.11666 0.11666 0.65001 1.00000
  Bi2 Bi 0.88334 0.88334 0.34999 1.00000
  Te1 Te 0.70464 0.70464 0.88608 1.00000
  Te2 Te 0.29536 0.29536 0.11392 1.00000
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