Navigation

HEAS Data Platform · Materials Science Database

PRuSe

Alexandria ALEX

Alex-ID: agm002124635 · Space group: P1 (#1)

Basic Information

Formula
PRuSe
Alex-ID
agm002124635
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.51
ų
Cell a
3.7538
Å
Cell b
4.7441
Å
Cell c
6.0127
Å
α angle
83.97
°
β angle
82.25
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PRuSe
P
2.00 · 33.3%
Ru
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-37.9603
eV
Raw total energy
-37.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1470
eV
DOS at Fermi level
3.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6789_spg1

Decomposition

RuSe2 P2Ru

Computed at

2021-11-12 23:57:39.544189

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: agm002124635).

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 agm002124635
data_agm002124635
_cell_length_a     3.75383
_cell_length_b     4.74407
_cell_length_c     6.01270
_cell_angle_alpha  83.96661
_cell_angle_beta   82.25387
_cell_angle_gamma  89.54496
_cell_volume       105.50986
_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
  P1 P 0.37741 0.07668 0.80359 1.00000
  P2 P 0.77375 0.97837 0.26428 1.00000
  Ru1 Ru 0.89708 0.87722 0.64651 1.00000
  Ru2 Ru 0.29836 0.24894 0.14663 1.00000
  Se1 Se 0.82770 0.60044 0.03461 1.00000
  Se2 Se 0.14350 0.39760 0.53759 1.00000
Get direct link