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Pr10(InTe)3

Alexandria ALEX

Alex-ID: agm005669757 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pr10(InTe)3
Alex-ID
agm005669757
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
514.40
ų
Cell a
6.6580
Å
Cell b
9.4453
Å
Cell c
9.4453
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10(InTe)3
Pr
10.00 · 62.5%
In
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.7198
eV/atom
Corrected total energy
-77.0899
eV
Raw total energy
-77.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8699
Total magnetisation
0.5719
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Pr4InTe3 Pr3In

Computed at

2023-06-19 14:56:38.955058

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: agm005669757).

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 agm005669757
data_agm005669757
_cell_length_a     6.65798
_cell_length_b     9.44528
_cell_length_c     9.44528
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.40237
_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 0.24773 0.66667 0.33333 1.00000
  Pr2 Pr 0.24773 0.33333 0.66667 1.00000
  Pr3 Pr 0.75227 0.33333 0.66667 1.00000
  Pr4 Pr 0.75227 0.66667 0.33333 1.00000
  Pr5 Pr 0.50000 0.00000 0.75578 1.00000
  Pr6 Pr 0.50000 0.75578 0.00000 1.00000
  Pr7 Pr 0.50000 0.24422 0.24422 1.00000
  Pr8 Pr 0.00000 1.00000 0.24624 1.00000
  Pr9 Pr 0.00000 0.24624 1.00000 1.00000
  Pr10 Pr 0.00000 0.75376 0.75376 1.00000
  In1 In 0.50000 1.00000 0.39142 1.00000
  In2 In 0.50000 0.39142 1.00000 1.00000
  In3 In 0.50000 0.60858 0.60858 1.00000
  Te1 Te 0.00000 0.00000 0.61560 1.00000
  Te2 Te 0.00000 0.61560 0.00000 1.00000
  Te3 Te 0.00000 0.38440 0.38440 1.00000
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