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NaPr2InSe5

Alexandria ALEX

Alex-ID: agm005156907 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaPr2InSe5
Alex-ID
agm005156907
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
472.89
ų
Cell a
4.1850
Å
Cell b
9.3413
Å
Cell c
12.4118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr2InSe5
Na
2.00 · 11.1%
Pr
4.00 · 22.2%
In
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-1.3675
eV/atom
Corrected total energy
-86.8332
eV
Raw total energy
-86.8332
eV

Electronic Structure

Indirect band gap
1.0190
eV
Direct band gap
1.0190
eV
DOS at Fermi level
-0.0131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

NaPr5Se8 In2Se3 NaInSe2

Computed at

2023-01-16 12:04:00.262899

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: agm005156907).

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 agm005156907
data_agm005156907
_cell_length_a     4.18499
_cell_length_b     9.34133
_cell_length_c     12.41178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.94432
_cell_volume       472.88782
_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
  Na1 Na 0.78864 0.57729 0.51063 1.00000
  Na2 Na 0.21136 0.42271 0.01063 1.00000
  Pr1 Pr 0.86501 0.73003 0.80630 1.00000
  Pr2 Pr 0.12014 0.24028 0.68025 1.00000
  Pr3 Pr 0.13499 0.26997 0.30630 1.00000
  Pr4 Pr 0.87986 0.75972 0.18025 1.00000
  In1 In 0.56201 0.12402 0.95782 1.00000
  In2 In 0.43799 0.87598 0.45782 1.00000
  Se1 Se 0.36616 0.73233 0.99998 1.00000
  Se2 Se 0.68410 0.36821 0.84029 1.00000
  Se3 Se 0.49598 0.99196 0.77266 1.00000
  Se4 Se 0.29114 0.58227 0.67618 1.00000
  Se5 Se 0.95653 0.91306 0.57987 1.00000
  Se6 Se 0.63384 0.26767 0.49998 1.00000
  Se7 Se 0.31590 0.63179 0.34029 1.00000
  Se8 Se 0.50402 0.00804 0.27266 1.00000
  Se9 Se 0.70886 0.41773 0.17618 1.00000
  Se10 Se 0.04347 0.08694 0.07987 1.00000
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