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PrTe2Au

Alexandria ALEX

Alex-ID: agm005709282 · Space group: Pbcm (#57)

Basic Information

Formula
PrTe2Au
Alex-ID
agm005709282
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
468.32
ų
Cell a
6.8146
Å
Cell b
8.6004
Å
Cell c
7.9907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTe2Au
Pr
4.00 · 25.0%
Te
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.9570
eV/atom
Corrected total energy
-72.6898
eV
Raw total energy
-72.6898
eV

Electronic Structure

Indirect band gap
0.6044
eV
Direct band gap
0.6684
eV
DOS at Fermi level
-0.0493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8377_spg14

Decomposition

Pr8Te15 TeAu Au

Computed at

2023-07-13 17:12:11.334204

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: agm005709282).

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 agm005709282
data_agm005709282
_cell_length_a     6.81459
_cell_length_b     8.60040
_cell_length_c     7.99067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.03436
_cell_volume       468.31891
_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 0.82282 0.24995 0.95666 1.00000
  Pr2 Pr 0.17718 0.25005 0.45666 1.00000
  Pr3 Pr 0.17718 0.75005 0.04334 1.00000
  Pr4 Pr 0.82282 0.74995 0.54334 1.00000
  Te1 Te 0.08531 0.00003 0.75006 1.00000
  Te2 Te 0.91469 0.49997 0.25006 1.00000
  Te3 Te 0.91469 0.99997 0.24994 1.00000
  Te4 Te 0.08531 0.50003 0.74994 1.00000
  Te5 Te 0.36277 0.25040 0.07689 1.00000
  Te6 Te 0.36277 0.75040 0.42311 1.00000
  Te7 Te 0.63723 0.74960 0.92311 1.00000
  Te8 Te 0.63723 0.24960 0.57689 1.00000
  Au1 Au 0.50480 0.99967 0.75032 1.00000
  Au2 Au 0.49520 0.00033 0.24968 1.00000
  Au3 Au 0.49520 0.50033 0.25032 1.00000
  Au4 Au 0.50480 0.49967 0.74968 1.00000
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