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Pr2MnZnSe5

Alexandria ALEX

Alex-ID: agm005156530 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr2MnZnSe5
Alex-ID
agm005156530
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
432.55
ų
Cell a
4.0812
Å
Cell b
9.0402
Å
Cell c
12.0347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2MnZnSe5
Pr
4.00 · 22.2%
Mn
2.00 · 11.1%
Zn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.2732
eV/atom
Corrected total energy
-97.8558
eV
Raw total energy
-97.8558
eV

Electronic Structure

Indirect band gap
0.4065
eV
Direct band gap
0.5331
eV
DOS at Fermi level
0.0583
Total magnetisation
10.0017
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

MnSe Pr2Se3 ZnSe

Computed at

2023-01-16 09:07:17.893285

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: agm005156530).

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 agm005156530
data_agm005156530
_cell_length_a     4.08116
_cell_length_b     9.04016
_cell_length_c     12.03471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04545
_cell_volume       432.55277
_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 0.86881 0.73763 0.80325 1.00000
  Pr2 Pr 0.11416 0.22832 0.68757 1.00000
  Pr3 Pr 0.13119 0.26237 0.30325 1.00000
  Pr4 Pr 0.88584 0.77168 0.18757 1.00000
  Mn1 Mn 0.79571 0.59142 0.51308 1.00000
  Mn2 Mn 0.20429 0.40858 0.01308 1.00000
  Zn1 Zn 0.56242 0.12484 0.95886 1.00000
  Zn2 Zn 0.43758 0.87516 0.45886 1.00000
  Se1 Se 0.35340 0.70680 0.99953 1.00000
  Se2 Se 0.69043 0.38086 0.85401 1.00000
  Se3 Se 0.49832 0.99663 0.77983 1.00000
  Se4 Se 0.28673 0.57345 0.66131 1.00000
  Se5 Se 0.95122 0.90244 0.56653 1.00000
  Se6 Se 0.64660 0.29320 0.49953 1.00000
  Se7 Se 0.30957 0.61914 0.35401 1.00000
  Se8 Se 0.50168 0.00337 0.27983 1.00000
  Se9 Se 0.71327 0.42655 0.16131 1.00000
  Se10 Se 0.04878 0.09756 0.06653 1.00000
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