Navigation

HEAS Data Platform · Materials Science Database

Pr5Te2Br3O10

Alexandria ALEX

Alex-ID: agm009484553 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr5Te2Br3O10
Alex-ID
agm009484553
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.85
ų
Cell a
7.1031
Å
Cell b
7.1031
Å
Cell c
10.6057
Å
α angle
91.79
°
β angle
88.21
°
γ angle
132.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Te2Br3O10
Pr
5.00 · 25.0%
Te
2.00 · 10.0%
Br
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8610
eV/atom
Corrected total energy
-142.0236
eV
Raw total energy
-135.0007
eV

Electronic Structure

Indirect band gap
3.3968
eV
Direct band gap
3.5239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D10_7_spg12

Decomposition

Pr5Te2Br3O10

Computed at

2025-02-28 11:20:47

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: agm009484553).

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 agm009484553
data_agm009484553
_cell_length_a     7.10308
_cell_length_b     7.10308
_cell_length_c     10.60569
_cell_angle_alpha  91.79420
_cell_angle_beta   88.20580
_cell_angle_gamma  132.25109
_cell_volume       395.84942
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.79334 0.20666 0.89816 1.00000
  Pr3 Pr 0.20666 0.79334 0.10184 1.00000
  Pr4 Pr 0.89296 0.10704 0.22646 1.00000
  Pr5 Pr 0.10704 0.89296 0.77354 1.00000
  Te1 Te 0.57873 0.42127 0.31710 1.00000
  Te2 Te 0.42127 0.57873 0.68290 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.67152 0.32848 0.64095 1.00000
  Br3 Br 0.32848 0.67152 0.35905 1.00000
  O1 O 0.39431 0.09981 0.94299 1.00000
  O2 O 0.09981 0.39431 0.05701 1.00000
  O3 O 0.60569 0.90019 0.05701 1.00000
  O4 O 0.90019 0.60569 0.94299 1.00000
  O5 O 0.71763 0.28237 0.26679 1.00000
  O6 O 0.28237 0.71763 0.73321 1.00000
  O7 O 0.69522 0.78779 0.80174 1.00000
  O8 O 0.78779 0.69522 0.19826 1.00000
  O9 O 0.30478 0.21221 0.19826 1.00000
  O10 O 0.21221 0.30478 0.80174 1.00000
Get direct link