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PrTe2Pd7

Alexandria ALEX

Alex-ID: agm005870599 · Space group: I4/mmm (#139)

Basic Information

Formula
PrTe2Pd7
Alex-ID
agm005870599
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.06
ų
Cell a
4.3093
Å
Cell b
4.3093
Å
Cell c
11.0927
Å
α angle
101.20
°
β angle
101.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTe2Pd7
Pr
1.00 · 10.0%
Te
2.00 · 20.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.4465
eV/atom
Corrected total energy
-51.8820
eV
Raw total energy
-51.8820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

PrPd5 Pr(TePd2)2 Te7Pd20

Computed at

2023-07-26 15:05:59.353897

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: agm005870599).

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 agm005870599
data_agm005870599
_cell_length_a     4.30927
_cell_length_b     4.30927
_cell_length_c     11.09269
_cell_angle_alpha  101.20028
_cell_angle_beta   101.20028
_cell_angle_gamma  90.00001
_cell_volume       198.06484
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67304 0.67304 0.34609 1.00000
  Te2 Te 0.32696 0.32696 0.65391 1.00000
  Pd1 Pd 0.09737 0.59737 0.19475 1.00000
  Pd2 Pd 0.40263 0.90263 0.80525 1.00000
  Pd3 Pd 0.59737 0.09737 0.19475 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.75000 0.25000 0.50000 1.00000
  Pd6 Pd 0.90263 0.40263 0.80525 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
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