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Pr4TeAs3

Alexandria ALEX

Alex-ID: agm014028058 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4TeAs3
Alex-ID
agm014028058
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.47
ų
Cell a
14.5773
Å
Cell b
14.5773
Å
Cell c
14.5773
Å
α angle
17.17
°
β angle
17.17
°
γ angle
17.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TeAs3
Pr
4.00 · 50.0%
Te
1.00 · 12.5%
As
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.5324
eV/atom
Corrected total energy
-48.4855
eV
Raw total energy
-48.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_34_spg156

Decomposition

Pr4TeAs3

Computed at

2024-12-25 17:24:47

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: agm014028058).

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 agm014028058
data_agm014028058
_cell_length_a     14.57727
_cell_length_b     14.57727
_cell_length_c     14.57727
_cell_angle_alpha  17.16759
_cell_angle_beta   17.16759
_cell_angle_gamma  17.16759
_cell_volume       235.46855
_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 0.38164 0.38164 0.38164 1.00000
  Pr2 Pr 0.12720 0.12720 0.12720 1.00000
  Pr3 Pr 0.61836 0.61836 0.61836 1.00000
  Pr4 Pr 0.87280 0.87280 0.87280 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24774 0.24774 0.24774 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.75226 0.75226 0.75226 1.00000
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