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Pr6Te4As

Alexandria ALEX

Alex-ID: agm006102005 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Pr6Te4As
Alex-ID
agm006102005
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
672.19
ų
Cell a
8.5796
Å
Cell b
8.5796
Å
Cell c
9.1319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Te4As
Pr
12.00 · 54.5%
Te
8.00 · 36.4%
As
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-1.2101
eV/atom
Corrected total energy
-118.4625
eV
Raw total energy
-118.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.5332
Total magnetisation
0.0959
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Pr6Te5As Pr3Te2As Pr

Computed at

2023-10-02 14:28:01

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: agm006102005).

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 agm006102005
data_agm006102005
_cell_length_a     8.57958
_cell_length_b     8.57958
_cell_length_c     9.13186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       672.18918
_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 0.32304 0.86271 0.50000 1.00000
  Pr2 Pr 0.82304 0.63729 0.00000 1.00000
  Pr3 Pr 0.63729 0.17696 0.00000 1.00000
  Pr4 Pr 0.13729 0.32304 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.18875 1.00000
  Pr6 Pr 0.50000 0.50000 0.31125 1.00000
  Pr7 Pr 0.36271 0.82304 0.00000 1.00000
  Pr8 Pr 0.00000 0.00000 0.81125 1.00000
  Pr9 Pr 0.17696 0.36271 0.00000 1.00000
  Pr10 Pr 0.50000 0.50000 0.68875 1.00000
  Pr11 Pr 0.86271 0.67696 0.50000 1.00000
  Pr12 Pr 0.67696 0.13729 0.50000 1.00000
  Te1 Te 0.35350 0.14650 0.25000 1.00000
  Te2 Te 0.14650 0.64650 0.75000 1.00000
  Te3 Te 0.64650 0.85350 0.75000 1.00000
  Te4 Te 0.85350 0.35350 0.75000 1.00000
  Te5 Te 0.35350 0.14650 0.75000 1.00000
  Te6 Te 0.14650 0.64650 0.25000 1.00000
  Te7 Te 0.85350 0.35350 0.25000 1.00000
  Te8 Te 0.64650 0.85350 0.25000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
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