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Pr4Te3As

Alexandria ALEX

Alex-ID: agm002199057 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Te3As
Alex-ID
agm002199057
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
255.03
ų
Cell a
6.3264
Å
Cell b
6.3264
Å
Cell c
7.7856
Å
α angle
66.03
°
β angle
66.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Te3As
Pr
4.00 · 50.0%
As
1.00 · 12.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.4706
eV/atom
Corrected total energy
-44.9752
eV
Raw total energy
-44.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Pr6Te5As Pr3Te2As

Computed at

2018-07-01 05:00:31

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: agm002199057).

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 agm002199057
data_agm002199057
_cell_length_a     6.32639
_cell_length_b     6.32639
_cell_length_c     7.78556
_cell_angle_alpha  66.02757
_cell_angle_beta   66.02757
_cell_angle_gamma  90.00047
_cell_volume       255.02798
_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 0.98024 0.48024 0.03952 1.00000
  Pr2 Pr 0.51976 0.01976 0.96048 1.00000
  Pr3 Pr 0.75000 0.75000 0.50000 1.00000
  Pr4 Pr 0.25000 0.25000 0.50000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  Te1 Te 1.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
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