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Pr6Te5Pb

Alexandria ALEX

Alex-ID: agm044043384 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Te5Pb
Alex-ID
agm044043384
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.29
ų
Cell a
10.1950
Å
Cell b
10.1950
Å
Cell c
9.0862
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Te5Pb
Pr
6.00 · 50.0%
Te
5.00 · 41.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.3218
eV/atom
Corrected total energy
-63.9814
eV
Raw total energy
-63.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
4.9381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr4Te3Pb PrTe

Computed at

2025-01-01 10:25:57

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: agm044043384).

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 agm044043384
data_agm044043384
_cell_length_a     10.19498
_cell_length_b     10.19498
_cell_length_c     9.08616
_cell_angle_alpha  77.23666
_cell_angle_beta   102.76334
_cell_angle_gamma  154.20299
_cell_volume       400.29016
_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 0.33726 0.66274 0.91918 1.00000
  Pr2 Pr 0.66372 0.33628 0.58215 1.00000
  Pr3 Pr 0.66274 0.33726 0.08082 1.00000
  Pr4 Pr 0.00006 0.99994 0.24617 1.00000
  Pr5 Pr 0.99994 0.00006 0.75383 1.00000
  Pr6 Pr 0.33628 0.66372 0.41785 1.00000
  Te1 Te 0.83160 0.16840 0.66577 1.00000
  Te2 Te 0.16840 0.83160 0.33423 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.83178 0.16822 0.16638 1.00000
  Te5 Te 0.16822 0.83178 0.83362 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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