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Ba2PrSnSe4

Alexandria ALEX

Alex-ID: agm004869332 · Space group: Imma (#74)

Basic Information

Formula
Ba2PrSnSe4
Alex-ID
agm004869332
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
512.99
ų
Cell a
8.9872
Å
Cell b
8.9872
Å
Cell c
8.9197
Å
α angle
119.76
°
β angle
119.76
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrSnSe4
Ba
4.00 · 25.0%
Pr
2.00 · 12.5%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.5381
eV/atom
Corrected total energy
-77.7993
eV
Raw total energy
-77.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

BaSnSe2 Ba(PrSe2)2 BaSe Sn

Computed at

2023-01-29 10:18:03.567477

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: agm004869332).

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 agm004869332
data_agm004869332
_cell_length_a     8.98721
_cell_length_b     8.98722
_cell_length_c     8.91971
_cell_angle_alpha  119.75997
_cell_angle_beta   119.75991
_cell_angle_gamma  90.02599
_cell_volume       512.99361
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.22358 0.73999 0.98178 1.00000
  Se2 Se 0.76001 0.27643 0.51822 1.00000
  Se3 Se 0.23998 0.72357 0.48178 1.00000
  Se4 Se 0.77644 0.26001 0.01822 1.00000
  Se5 Se 0.76059 0.73930 0.98409 1.00000
  Se6 Se 0.76070 0.73941 0.51591 1.00000
  Se7 Se 0.23930 0.26059 0.48409 1.00000
  Se8 Se 0.23941 0.26070 0.01591 1.00000
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