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Pr6InTe3Pb2

Alexandria ALEX

Alex-ID: agm004614818 · Space group: C2/m (#12)

Basic Information

Formula
Pr6InTe3Pb2
Alex-ID
agm004614818
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.05
ų
Cell a
4.5387
Å
Cell b
9.2204
Å
Cell c
10.3211
Å
α angle
105.59
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6InTe3Pb2
Pr
6.00 · 50.0%
In
1.00 · 8.3%
Te
3.00 · 25.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.9815
eV/atom
Corrected total energy
-60.0929
eV
Raw total energy
-60.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr3Te2Pb PrIn Pr2TePb

Computed at

2022-06-27 13:28:48.789064

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: agm004614818).

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 agm004614818
data_agm004614818
_cell_length_a     4.53873
_cell_length_b     9.22045
_cell_length_c     10.32109
_cell_angle_alpha  105.59282
_cell_angle_beta   102.70178
_cell_angle_gamma  90.00000
_cell_volume       405.04755
_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 0.33349 0.91809 0.66698 1.00000
  Pr2 Pr 0.66795 0.57800 0.33590 1.00000
  Pr3 Pr 0.66651 0.08191 0.33302 1.00000
  Pr4 Pr 0.99873 0.25166 0.99746 1.00000
  Pr5 Pr 0.00127 0.74834 0.00254 1.00000
  Pr6 Pr 0.33205 0.42200 0.66410 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83214 0.16925 0.66428 1.00000
  Te3 Te 0.16786 0.83075 0.33572 1.00000
  Pb1 Pb 0.83517 0.67169 0.67034 1.00000
  Pb2 Pb 0.16483 0.32831 0.32966 1.00000
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