Pr7(CuSe4)3

Alexandria ALEX

Alex-ID: agm008199876 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Pr7(CuSe4)3

Alex-ID

agm008199876

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

638.55

Å³

Cell a

7.3875

Cell b

7.3875

Cell c

13.7347

α angle

84.84

β angle

84.84

γ angle

120.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr7(CuSe4)3

7.00 · 31.8%

3.00 · 13.6%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0662

eV/atom

Formation energy

-1.4698

eV/atom

Corrected total energy

-120.1901

Raw total energy

-120.1901

Electronic Structure

Indirect band gap

1.1077

Direct band gap

1.3770

DOS at Fermi level

-0.0057

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B7C12_12_spg8

Decomposition

Pr8Se15 Pr2Se3 Cu

Computed at

2024-05-03 18:58:46.674036

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: agm008199876).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008199876
data_agm008199876
_cell_length_a     7.38755
_cell_length_b     7.38755
_cell_length_c     13.73471
_cell_angle_alpha  84.84443
_cell_angle_beta   84.84443
_cell_angle_gamma  120.00607
_cell_volume       638.54758
_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 0.58104 0.24577 0.26214 1.00000
  Pr2 Pr 0.08350 0.41897 0.74220 1.00000
  Pr3 Pr 0.24577 0.58104 0.26214 1.00000
  Pr4 Pr 0.33069 0.33069 0.00755 1.00000
  Pr5 Pr 0.75493 0.75493 0.74220 1.00000
  Pr6 Pr 0.91042 0.91042 0.26215 1.00000
  Pr7 Pr 0.41897 0.08350 0.74220 1.00000
  Cu1 Cu 0.81372 0.48093 0.56064 1.00000
  Cu2 Cu 0.48093 0.81372 0.56064 1.00000
  Cu3 Cu 0.14793 0.14793 0.55983 1.00000
  Se1 Se 0.13048 0.79700 0.60917 1.00000
  Se2 Se 0.28897 0.96559 0.13262 1.00000
  Se3 Se 0.79700 0.13048 0.60917 1.00000
  Se4 Se 0.96559 0.28897 0.13262 1.00000
  Se5 Se 0.70370 0.37839 0.86415 1.00000
  Se6 Se 0.46370 0.46370 0.60975 1.00000
  Se7 Se 0.87271 0.53935 0.38100 1.00000
  Se8 Se 0.61235 0.61235 0.13258 1.00000
  Se9 Se 0.37839 0.70370 0.86415 1.00000
  Se10 Se 0.53935 0.87271 0.38100 1.00000
  Se11 Se 0.05306 0.05306 0.86428 1.00000
  Se12 Se 0.20605 0.20605 0.38090 1.00000

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