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Pr2CoSe

Alexandria ALEX

Alex-ID: agm005756240 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2CoSe
Alex-ID
agm005756240
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.03
ų
Cell a
4.1478
Å
Cell b
4.2330
Å
Cell c
12.0920
Å
α angle
100.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CoSe
Pr
4.00 · 50.0%
Co
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.9059
eV/atom
Corrected total energy
-47.6114
eV
Raw total energy
-47.6114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.0598
Total magnetisation
1.1843
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

PrCo PrSe

Computed at

2023-07-11 22:55:16.273523

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: agm005756240).

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 agm005756240
data_agm005756240
_cell_length_a     4.14778
_cell_length_b     4.23302
_cell_length_c     12.09195
_cell_angle_alpha  100.08072
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.02852
_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 0.68417 0.36834 1.00000
  Pr2 Pr 0.25000 0.31583 0.63166 1.00000
  Pr3 Pr 0.75000 0.93577 0.87154 1.00000
  Pr4 Pr 0.25000 0.06423 0.12846 1.00000
  Co1 Co 0.25000 0.47960 0.95920 1.00000
  Co2 Co 0.75000 0.52040 0.04080 1.00000
  Se1 Se 0.25000 0.19089 0.38179 1.00000
  Se2 Se 0.75000 0.80911 0.61821 1.00000
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