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PrYCuSe3

Alexandria ALEX

Alex-ID: agm002335530 · Space group: Cmcm (#63)

Basic Information

Formula
PrYCuSe3
Alex-ID
agm002335530
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
284.84
ų
Cell a
3.9902
Å
Cell b
7.0383
Å
Cell c
10.5750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrYCuSe3
Pr
2.00 · 16.7%
Y
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-1.4129
eV/atom
Corrected total energy
-68.7122
eV
Raw total energy
-68.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
4.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Y2Se3 Pr2Se3 Cu

Computed at

2019-02-26 09:26:50

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: agm002335530).

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 agm002335530
data_agm002335530
_cell_length_a     3.99025
_cell_length_b     7.03830
_cell_length_c     10.57504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45203
_cell_volume       284.83546
_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 0.76539 0.53054 0.25000 1.00000
  Pr2 Pr 0.23461 0.46946 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.47511 0.94861 0.25000 1.00000
  Cu2 Cu 0.52489 0.05139 0.75000 1.00000
  Se1 Se 0.64317 0.28645 0.57021 1.00000
  Se2 Se 0.35683 0.71355 0.42979 1.00000
  Se3 Se 0.35683 0.71355 0.07021 1.00000
  Se4 Se 0.91094 0.82293 0.75000 1.00000
  Se5 Se 0.08906 0.17707 0.25000 1.00000
  Se6 Se 0.64317 0.28645 0.92979 1.00000
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