Navigation

HEAS Data Platform · Materials Science Database

Pr3Bi2Te

Alexandria ALEX

Alex-ID: agm016478221 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Bi2Te
Alex-ID
agm016478221
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.40
ų
Cell a
7.9936
Å
Cell b
7.9936
Å
Cell c
7.9714
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Bi2Te
Pr
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.1432
eV/atom
Corrected total energy
-64.2297
eV
Raw total energy
-64.2297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pr3Bi2Te

Computed at

2024-12-20 17:06:51

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: agm016478221).

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 agm016478221
data_agm016478221
_cell_length_a     7.99357
_cell_length_b     7.99357
_cell_length_c     7.97139
_cell_angle_alpha  80.40046
_cell_angle_beta   99.59954
_cell_angle_gamma  59.90892
_cell_volume       415.39851
_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
  Pr1 Pr 0.58377 0.08394 0.24820 1.00000
  Pr2 Pr 0.75128 0.24872 0.75091 1.00000
  Pr3 Pr 0.41623 0.91606 0.75180 1.00000
  Pr4 Pr 0.08394 0.58377 0.75180 1.00000
  Pr5 Pr 0.91606 0.41623 0.24820 1.00000
  Pr6 Pr 0.24872 0.75128 0.24909 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.83338 0.83338 0.00000 1.00000
  Bi4 Bi 0.16662 0.16662 0.00000 1.00000
  Te1 Te 0.33341 0.33341 0.50000 1.00000
  Te2 Te 0.66659 0.66659 0.50000 1.00000
Get direct link