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Na2Pa2CrSe6

Alexandria ALEX

Alex-ID: agm004584641 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Pa2CrSe6
Alex-ID
agm004584641
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.81
ų
Cell a
7.0177
Å
Cell b
7.0177
Å
Cell c
7.4601
Å
α angle
98.67
°
β angle
98.67
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pa2CrSe6
Na
2.00 · 18.2%
Pa
2.00 · 18.2%
Cr
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-1.1281
eV/atom
Corrected total energy
-64.6116
eV
Raw total energy
-64.6116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.7626
Total magnetisation
6.0282
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3(PaSe3)2 Pa2CrSe6 Cr

Computed at

2022-06-24 04:17:26.581645

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: agm004584641).

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 agm004584641
data_agm004584641
_cell_length_a     7.01768
_cell_length_b     7.01768
_cell_length_c     7.46007
_cell_angle_alpha  98.66916
_cell_angle_beta   98.66916
_cell_angle_gamma  120.15931
_cell_volume       302.80808
_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 0.83414 0.16586 0.00000 1.00000
  Na2 Na 0.16586 0.83414 0.00000 1.00000
  Pa1 Pa 0.33713 0.66287 0.50000 1.00000
  Pa2 Pa 0.66287 0.33713 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75633 0.75633 0.72199 1.00000
  Se2 Se 0.07131 0.40455 0.72237 1.00000
  Se3 Se 0.24367 0.24367 0.27801 1.00000
  Se4 Se 0.40455 0.07131 0.72237 1.00000
  Se5 Se 0.92869 0.59545 0.27763 1.00000
  Se6 Se 0.59545 0.92869 0.27763 1.00000
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