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Pr4Te4Br3

Alexandria ALEX

Alex-ID: agm003377293 · Space group: Immm (#71)

Basic Information

Formula
Pr4Te4Br3
Alex-ID
agm003377293
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.15
ų
Cell a
4.3340
Å
Cell b
8.5345
Å
Cell c
11.0681
Å
α angle
112.68
°
β angle
101.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Te4Br3
Pr
4.00 · 36.4%
Te
4.00 · 36.4%
Br
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-1.4012
eV/atom
Corrected total energy
-52.1346
eV
Raw total energy
-52.1346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3128
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Pr2Te3 Pr5Te6 PrBr3

Computed at

2022-02-09 01:19:36.125582

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: agm003377293).

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 agm003377293
data_agm003377293
_cell_length_a     4.33405
_cell_length_b     8.53452
_cell_length_c     11.06813
_cell_angle_alpha  112.67755
_cell_angle_beta   101.29085
_cell_angle_gamma  90.00000
_cell_volume       369.14625
_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 0.22539 0.72539 0.45078 1.00000
  Pr2 Pr 0.77461 0.27461 0.54922 1.00000
  Pr3 Pr 0.50000 0.78684 1.00000 1.00000
  Pr4 Pr 0.50000 0.21316 0.00000 1.00000
  Te1 Te 0.33853 0.11082 0.67706 1.00000
  Te2 Te 0.66147 0.43376 0.32294 1.00000
  Te3 Te 0.66147 0.88918 0.32294 1.00000
  Te4 Te 0.33853 0.56624 0.67706 1.00000
  Br1 Br 0.07729 0.07729 0.15457 1.00000
  Br2 Br 0.92271 0.92271 0.84543 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
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