Navigation

HEAS Data Platform · Materials Science Database

Pr2AuSe

Alexandria ALEX

Alex-ID: agm005755973 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2AuSe
Alex-ID
agm005755973
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.60
ų
Cell a
4.4588
Å
Cell b
4.1141
Å
Cell c
12.2006
Å
α angle
99.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AuSe
Pr
4.00 · 50.0%
Au
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-1.2969
eV/atom
Corrected total energy
-43.0468
eV
Raw total energy
-43.0468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.6494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

Pr6AuSe5 PrAu

Computed at

2023-07-13 11:48:36.140292

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: agm005755973).

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 agm005755973
data_agm005755973
_cell_length_a     4.45880
_cell_length_b     4.11406
_cell_length_c     12.20059
_cell_angle_alpha  99.70646
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.60077
_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 0.75000 0.68486 0.36971 1.00000
  Pr2 Pr 0.25000 0.31514 0.63029 1.00000
  Pr3 Pr 0.75000 0.93297 0.86595 1.00000
  Pr4 Pr 0.25000 0.06703 0.13405 1.00000
  Au1 Au 0.25000 0.45634 0.91268 1.00000
  Au2 Au 0.75000 0.54366 0.08732 1.00000
  Se1 Se 0.25000 0.19100 0.38200 1.00000
  Se2 Se 0.75000 0.80900 0.61800 1.00000
Get direct link