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NaPr3(ErSe3)2

Alexandria ALEX

Alex-ID: agm004637597 · Space group: C2/m (#12)

Basic Information

Formula
NaPr3(ErSe3)2
Alex-ID
agm004637597
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.63
ų
Cell a
7.1740
Å
Cell b
7.1740
Å
Cell c
7.3327
Å
α angle
99.38
°
β angle
99.38
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr3(ErSe3)2
Na
1.00 · 8.3%
Pr
3.00 · 25.0%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.7538
eV/atom
Corrected total energy
-66.7853
eV
Raw total energy
-66.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.0887
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr4ErSe5 NaPr2(ErSe2)3 NaErSe2

Computed at

2022-06-28 01:54:24.169072

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: agm004637597).

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 agm004637597
data_agm004637597
_cell_length_a     7.17401
_cell_length_b     7.17401
_cell_length_c     7.33270
_cell_angle_alpha  99.38368
_cell_angle_beta   99.38368
_cell_angle_gamma  120.09124
_cell_volume       308.62765
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.16148 0.83852 0.50000 1.00000
  Pr2 Pr 0.83852 0.16148 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33420 0.66580 0.00000 1.00000
  Er2 Er 0.66580 0.33420 0.00000 1.00000
  Se1 Se 0.92222 0.58387 0.76533 1.00000
  Se2 Se 0.73978 0.73978 0.22763 1.00000
  Se3 Se 0.07778 0.41613 0.23467 1.00000
  Se4 Se 0.58387 0.92222 0.76533 1.00000
  Se5 Se 0.26022 0.26022 0.77237 1.00000
  Se6 Se 0.41613 0.07778 0.23467 1.00000
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