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Pr(Te4Mo3)2

Alexandria ALEX

Alex-ID: agm065974465 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Te4Mo3)2
Alex-ID
agm065974465
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
379.89
ų
Cell a
7.2444
Å
Cell b
7.2444
Å
Cell c
7.2444
Å
α angle
88.67
°
β angle
88.67
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Te4Mo3)2
Pr
1.00 · 6.7%
Te
8.00 · 53.3%
Mo
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.3915
eV/atom
Corrected total energy
-100.7758
eV
Raw total energy
-100.7758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Te4Mo3 Pr2Te3 Mo

Computed at

2024-10-06 18:50:19.966212

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: agm065974465).

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 agm065974465
data_agm065974465
_cell_length_a     7.24438
_cell_length_b     7.24438
_cell_length_c     7.24438
_cell_angle_alpha  88.67419
_cell_angle_beta   88.67419
_cell_angle_gamma  88.67419
_cell_volume       379.89157
_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 0.24060 0.24060 0.24060 1.00000
  Te2 Te 0.75940 0.75940 0.75940 1.00000
  Te3 Te 0.11234 0.38268 0.75398 1.00000
  Te4 Te 0.38268 0.75398 0.11234 1.00000
  Te5 Te 0.75398 0.11234 0.38268 1.00000
  Te6 Te 0.88766 0.61732 0.24602 1.00000
  Te7 Te 0.61732 0.24602 0.88766 1.00000
  Te8 Te 0.24602 0.88766 0.61732 1.00000
  Mo1 Mo 0.56071 0.42447 0.25073 1.00000
  Mo2 Mo 0.42447 0.25073 0.56071 1.00000
  Mo3 Mo 0.25073 0.56071 0.42447 1.00000
  Mo4 Mo 0.43929 0.57553 0.74927 1.00000
  Mo5 Mo 0.57553 0.74927 0.43929 1.00000
  Mo6 Mo 0.74927 0.43929 0.57553 1.00000
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