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PrCoTe2BrO6

Alexandria ALEX

Alex-ID: agm010914218 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrCoTe2BrO6
Alex-ID
agm010914218
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.56
ų
Cell a
7.2232
Å
Cell b
7.3022
Å
Cell c
8.9475
Å
α angle
88.61
°
β angle
111.01
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCoTe2BrO6
Pr
2.00 · 9.1%
Co
2.00 · 9.1%
Te
4.00 · 18.2%
Br
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.9436
eV/atom
Corrected total energy
-141.9850
eV
Raw total energy
-129.8095
eV

Electronic Structure

Indirect band gap
2.6648
eV
Direct band gap
2.6968
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0445
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Co2TeBr2O3 CoO Pr11Te16BrO48 Co2Te3O8

Computed at

2024-12-25 12:09:39

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: agm010914218).

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 agm010914218
data_agm010914218
_cell_length_a     7.22320
_cell_length_b     7.30218
_cell_length_c     8.94747
_cell_angle_alpha  88.60546
_cell_angle_beta   111.00829
_cell_angle_gamma  107.79399
_cell_volume       417.55694
_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 0.77849 0.13143 0.47823 1.00000
  Pr2 Pr 0.22151 0.86857 0.52177 1.00000
  Co1 Co 0.15193 0.86139 0.06865 1.00000
  Co2 Co 0.84807 0.13861 0.93135 1.00000
  Te1 Te 0.79976 0.51015 0.15382 1.00000
  Te2 Te 0.20024 0.48985 0.84618 1.00000
  Te3 Te 0.75548 0.72456 0.70114 1.00000
  Te4 Te 0.24452 0.27544 0.29886 1.00000
  Br1 Br 0.47654 0.16771 0.82450 1.00000
  Br2 Br 0.52346 0.83229 0.17550 1.00000
  O1 O 0.06216 0.66080 0.88310 1.00000
  O2 O 0.22211 0.57456 0.65300 1.00000
  O3 O 0.42701 0.12973 0.40941 1.00000
  O4 O 0.93784 0.33920 0.11690 1.00000
  O5 O 0.05413 0.12337 0.39085 1.00000
  O6 O 0.16700 0.13899 0.09429 1.00000
  O7 O 0.05293 0.72463 0.24337 1.00000
  O8 O 0.77789 0.42544 0.34700 1.00000
  O9 O 0.94707 0.27537 0.75663 1.00000
  O10 O 0.57299 0.87027 0.59059 1.00000
  O11 O 0.83300 0.86101 0.90571 1.00000
  O12 O 0.94587 0.87663 0.60915 1.00000
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