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Pr6Cu8As8O3

Alexandria ALEX

Alex-ID: agm008776573 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Pr6Cu8As8O3
Alex-ID
agm008776573
Elements
4
Sites
25
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
459.92
ų
Cell a
14.4100
Å
Cell b
14.4100
Å
Cell c
5.7047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Cu8As8O3
Pr
6.00 · 24.0%
Cu
8.00 · 32.0%
As
8.00 · 32.0%
O
3.00 · 12.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-1.2198
eV/atom
Corrected total energy
-144.5496
eV
Raw total energy
-142.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C8D8_1_spg21

Decomposition

PrCuAs2 Pr2O3 Cu

Computed at

2024-11-02 14:46:56.837001

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: agm008776573).

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 agm008776573
data_agm008776573
_cell_length_a     14.40996
_cell_length_b     14.40996
_cell_length_c     5.70471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.15364
_cell_volume       459.92088
_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 0.71769 0.81136 0.76440 1.00000
  Pr2 Pr 0.18864 0.28230 0.23560 1.00000
  Pr3 Pr 0.81136 0.71769 0.23560 1.00000
  Pr4 Pr 0.28230 0.18864 0.76440 1.00000
  Pr5 Pr 0.50000 0.00000 0.25181 1.00000
  Pr6 Pr 0.00000 0.50000 0.74819 1.00000
  Cu1 Cu 0.14624 0.85376 0.00000 1.00000
  Cu2 Cu 0.65166 0.34834 0.50000 1.00000
  Cu3 Cu 0.64844 0.35156 0.00000 1.00000
  Cu4 Cu 0.14790 0.85210 0.50000 1.00000
  Cu5 Cu 0.35156 0.64844 0.00000 1.00000
  Cu6 Cu 0.85210 0.14790 0.50000 1.00000
  Cu7 Cu 0.85376 0.14624 0.00000 1.00000
  Cu8 Cu 0.34834 0.65166 0.50000 1.00000
  As1 As 0.83893 0.64151 0.74029 1.00000
  As2 As 0.35849 0.16107 0.25971 1.00000
  As3 As 0.64151 0.83893 0.25971 1.00000
  As4 As 0.16107 0.35849 0.74029 1.00000
  As5 As 0.55480 0.95492 0.75356 1.00000
  As6 As 0.04508 0.44520 0.24644 1.00000
  As7 As 0.95492 0.55480 0.24644 1.00000
  As8 As 0.44520 0.04508 0.75356 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
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