Pr4CuSe5(BrO5)3

Alexandria ALEX

Alex-ID: agm011007709 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Pr4CuSe5(BrO5)3

Alex-ID

agm011007709

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

976.46

Å³

Cell a

11.9800

Cell b

11.9800

Cell c

17.9062

α angle

56.57

β angle

123.43

γ angle

152.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr4CuSe5(BrO5)3

8.00 · 14.3%

2.00 · 3.6%

10.00 · 17.9%

6.00 · 10.7%

30.00 · 53.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1245

eV/atom

Corrected total energy

-359.0915

Raw total energy

-338.0228

Electronic Structure

Indirect band gap

0.9084

Direct band gap

0.9718

DOS at Fermi level

-0.1387

Total magnetisation

0.1323

μB

Additional Information

Prototype ID

AB3C4D5E15_0_spg5

Decomposition

Pr4CuSe5(BrO5)3

Computed at

2025-03-08 19:25:28

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: agm011007709).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011007709
data_agm011007709
_cell_length_a     11.98000
_cell_length_b     11.98000
_cell_length_c     17.90617
_cell_angle_alpha  56.57329
_cell_angle_beta   123.42671
_cell_angle_gamma  152.52842
_cell_volume       976.45987
_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 0.21240 0.21240 0.50000 1.00000
  Pr2 Pr 0.77552 0.59202 0.42756 1.00000
  Pr3 Pr 0.95979 0.38551 0.36455 1.00000
  Pr4 Pr 0.73928 0.58217 0.19796 1.00000
  Pr5 Pr 0.16586 0.16586 0.00000 1.00000
  Pr6 Pr 0.38551 0.95979 0.63545 1.00000
  Pr7 Pr 0.59202 0.77552 0.57244 1.00000
  Pr8 Pr 0.58217 0.73928 0.80204 1.00000
  Cu1 Cu 0.69724 0.28897 0.91784 1.00000
  Cu2 Cu 0.28897 0.69724 0.08216 1.00000
  Se1 Se 0.76499 0.55620 0.63701 1.00000
  Se2 Se 0.51960 0.10199 0.42112 1.00000
  Se3 Se 0.12982 0.14753 0.71619 1.00000
  Se4 Se 0.10199 0.51960 0.57888 1.00000
  Se5 Se 0.64986 0.81934 0.02535 1.00000
  Se6 Se 0.55620 0.76499 0.36299 1.00000
  Se7 Se 0.94734 0.32387 0.80480 1.00000
  Se8 Se 0.81934 0.64986 0.97465 1.00000
  Se9 Se 0.14753 0.12982 0.28381 1.00000
  Se10 Se 0.32387 0.94734 0.19520 1.00000
  Br1 Br 0.05853 0.43111 0.22309 1.00000
  Br2 Br 0.40504 0.02565 0.00865 1.00000
  Br3 Br 0.02565 0.40504 0.99135 1.00000
  Br4 Br 0.79960 0.60675 0.81065 1.00000
  Br5 Br 0.60675 0.79960 0.18935 1.00000
  Br6 Br 0.43111 0.05853 0.77691 1.00000
  O1 O 0.00059 0.81306 0.56809 1.00000
  O2 O 0.57780 0.19776 0.49888 1.00000
  O3 O 0.33986 0.56698 0.43189 1.00000
  O4 O 0.51881 0.46171 0.93633 1.00000
  O5 O 0.59395 0.55519 0.59298 1.00000
  O6 O 0.19776 0.57780 0.50112 1.00000
  O7 O 0.33528 0.45048 0.69477 1.00000
  O8 O 0.06101 0.11332 0.60810 1.00000
  O9 O 0.91566 0.95492 0.10072 1.00000
  O10 O 0.68381 0.08909 0.47832 1.00000
  O11 O 0.99615 0.85631 0.30050 1.00000
  O12 O 0.11332 0.06101 0.39190 1.00000
  O13 O 0.39303 0.75324 0.64100 1.00000
  O14 O 0.45048 0.33528 0.30523 1.00000
  O15 O 0.39448 0.17557 0.15636 1.00000
  O16 O 0.81306 0.00059 0.43191 1.00000
  O17 O 0.55023 0.05397 0.28697 1.00000
  O18 O 0.71652 0.08473 0.74272 1.00000
  O19 O 0.95492 0.91566 0.89928 1.00000
  O20 O 0.17557 0.39448 0.84364 1.00000
  O21 O 0.75324 0.39303 0.35900 1.00000
  O22 O 0.56698 0.33986 0.56811 1.00000
  O23 O 0.85631 0.99615 0.69950 1.00000
  O24 O 0.46171 0.51881 0.06367 1.00000
  O25 O 0.08909 0.68381 0.52168 1.00000
  O26 O 0.08473 0.71652 0.25728 1.00000
  O27 O 0.90826 0.73799 0.06923 1.00000
  O28 O 0.73799 0.90826 0.93077 1.00000
  O29 O 0.05397 0.55023 0.71303 1.00000
  O30 O 0.55519 0.59395 0.40702 1.00000

Get direct link