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Pr4BiTe2As

Alexandria ALEX

Alex-ID: agm004832905 · Space group: P2/m (#10)

Basic Information

Formula
Pr4BiTe2As
Alex-ID
agm004832905
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.06
ų
Cell a
4.4829
Å
Cell b
7.8332
Å
Cell c
7.8421
Å
α angle
70.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4BiTe2As
Pr
4.00 · 50.0%
Bi
1.00 · 12.5%
Te
2.00 · 25.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.3614
eV/atom
Corrected total energy
-44.8404
eV
Raw total energy
-44.8404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
4.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr3Bi2Te Pr3Te2As Pr2TeAs

Computed at

2022-07-13 09:06:00.750568

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: agm004832905).

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 agm004832905
data_agm004832905
_cell_length_a     4.48293
_cell_length_b     7.83321
_cell_length_c     7.84208
_cell_angle_alpha  70.79894
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       260.06128
_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 0.00000 0.73761 0.73823 1.00000
  Pr2 Pr 1.00000 0.26239 0.26177 1.00000
  Pr3 Pr 0.50000 0.72829 0.27141 1.00000
  Pr4 Pr 0.50000 0.27171 0.72859 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.00000 1.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
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