Navigation

HEAS Data Platform · Materials Science Database

Pr2AlAgTe5

Alexandria ALEX

Alex-ID: agm005159998 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2AlAgTe5
Alex-ID
agm005159998
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
546.34
ų
Cell a
4.3203
Å
Cell b
10.0864
Å
Cell c
12.8355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlAgTe5
Pr
4.00 · 22.2%
Al
2.00 · 11.1%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.9115
eV/atom
Corrected total energy
-80.1540
eV
Raw total energy
-80.1540
eV

Electronic Structure

Indirect band gap
0.6979
eV
Direct band gap
0.7495
eV
DOS at Fermi level
-0.2073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

AlAgTe2 Pr2Te3

Computed at

2023-01-06 13:26:59.502300

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: agm005159998).

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 agm005159998
data_agm005159998
_cell_length_a     4.32026
_cell_length_b     10.08644
_cell_length_c     12.83549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.36634
_cell_volume       546.34198
_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 0.87228 0.74456 0.79989 1.00000
  Pr2 Pr 0.11666 0.23333 0.68153 1.00000
  Pr3 Pr 0.12772 0.25544 0.29989 1.00000
  Pr4 Pr 0.88334 0.76667 0.18153 1.00000
  Al1 Al 0.57677 0.15353 0.95822 1.00000
  Al2 Al 0.42323 0.84647 0.45822 1.00000
  Ag1 Ag 0.78119 0.56238 0.51862 1.00000
  Ag2 Ag 0.21881 0.43762 0.01862 1.00000
  Te1 Te 0.36186 0.72371 0.99435 1.00000
  Te2 Te 0.68858 0.37715 0.84704 1.00000
  Te3 Te 0.50352 0.00703 0.78404 1.00000
  Te4 Te 0.28812 0.57623 0.67024 1.00000
  Te5 Te 0.95749 0.91499 0.57004 1.00000
  Te6 Te 0.63814 0.27629 0.49435 1.00000
  Te7 Te 0.31142 0.62285 0.34704 1.00000
  Te8 Te 0.49648 0.99297 0.28404 1.00000
  Te9 Te 0.71188 0.42377 0.17024 1.00000
  Te10 Te 0.04251 0.08501 0.07004 1.00000
Get direct link