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Pr2Te

Alexandria ALEX

Alex-ID: agm005541576 · Space group: Pnma (#62)

Basic Information

Formula
Pr2Te
Alex-ID
agm005541576
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
394.28
ų
Cell a
4.0944
Å
Cell b
8.6249
Å
Cell c
11.1652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Te
Pr
8.00 · 66.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.9377
eV/atom
Corrected total energy
-62.0909
eV
Raw total energy
-62.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
10.3994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2433_spg62

Decomposition

PrTe Pr

Computed at

2023-05-28 14:59:07.849638

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: agm005541576).

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 agm005541576
data_agm005541576
_cell_length_a     4.09438
_cell_length_b     8.62491
_cell_length_c     11.16518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.28309
_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 0.75000 0.51472 0.67343 1.00000
  Pr2 Pr 0.25000 0.98528 0.17343 1.00000
  Pr3 Pr 0.75000 0.01472 0.82657 1.00000
  Pr4 Pr 0.25000 0.48528 0.32657 1.00000
  Pr5 Pr 0.75000 0.33559 0.05627 1.00000
  Pr6 Pr 0.25000 0.16441 0.55627 1.00000
  Pr7 Pr 0.75000 0.83559 0.44373 1.00000
  Pr8 Pr 0.25000 0.66441 0.94373 1.00000
  Te1 Te 0.75000 0.68893 0.16854 1.00000
  Te2 Te 0.25000 0.81107 0.66854 1.00000
  Te3 Te 0.75000 0.18893 0.33146 1.00000
  Te4 Te 0.25000 0.31107 0.83146 1.00000
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