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Pr2ScMnSe5

Alexandria ALEX

Alex-ID: agm005156944 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2ScMnSe5
Alex-ID
agm005156944
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
435.64
ų
Cell a
4.0561
Å
Cell b
9.0250
Å
Cell c
12.2132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ScMnSe5
Pr
4.00 · 22.2%
Sc
2.00 · 11.1%
Mn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-1.5157
eV/atom
Corrected total energy
-112.3264
eV
Raw total energy
-112.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.0502
Total magnetisation
8.3697
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PrScSe3 Pr2Se3 Mn MnSe

Computed at

2023-01-19 13:54:09.858291

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: agm005156944).

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 agm005156944
data_agm005156944
_cell_length_a     4.05610
_cell_length_b     9.02499
_cell_length_c     12.21317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.98611
_cell_volume       435.64417
_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 0.87175 0.74349 0.81022 1.00000
  Pr2 Pr 0.11485 0.22970 0.68941 1.00000
  Pr3 Pr 0.12825 0.25651 0.31022 1.00000
  Pr4 Pr 0.88515 0.77030 0.18941 1.00000
  Sc1 Sc 0.80361 0.60723 0.51248 1.00000
  Sc2 Sc 0.19639 0.39277 0.01248 1.00000
  Mn1 Mn 0.56311 0.12623 0.95021 1.00000
  Mn2 Mn 0.43689 0.87377 0.45021 1.00000
  Se1 Se 0.35390 0.70779 0.00193 1.00000
  Se2 Se 0.69275 0.38551 0.85606 1.00000
  Se3 Se 0.49782 0.99564 0.77496 1.00000
  Se4 Se 0.28813 0.57625 0.66544 1.00000
  Se5 Se 0.95181 0.90361 0.56326 1.00000
  Se6 Se 0.64610 0.29221 0.50193 1.00000
  Se7 Se 0.30725 0.61449 0.35606 1.00000
  Se8 Se 0.50218 0.00436 0.27496 1.00000
  Se9 Se 0.71187 0.42375 0.16544 1.00000
  Se10 Se 0.04819 0.09639 0.06326 1.00000
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