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Na3Sc(CrSe3)2

Alexandria ALEX

Alex-ID: agm017520876 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sc(CrSe3)2
Alex-ID
agm017520876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.53
ų
Cell a
9.0528
Å
Cell b
9.0528
Å
Cell c
8.1843
Å
α angle
71.32
°
β angle
108.68
°
γ angle
155.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sc(CrSe3)2
Na
3.00 · 25.0%
Sc
1.00 · 8.3%
Cr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.0534
eV/atom
Corrected total energy
-63.1201
eV
Raw total energy
-63.1201
eV

Electronic Structure

Indirect band gap
0.9107
eV
Direct band gap
0.9195
eV
DOS at Fermi level
-0.0347
Total magnetisation
5.9940
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

NaScSe2 NaCrSe2

Computed at

2025-01-22 20:14:13

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: agm017520876).

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 agm017520876
data_agm017520876
_cell_length_a     9.05275
_cell_length_b     9.05275
_cell_length_c     8.18432
_cell_angle_alpha  71.31521
_cell_angle_beta   108.68479
_cell_angle_gamma  155.52419
_cell_volume       262.53214
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16537 0.83463 0.33213 1.00000
  Na3 Na 0.83463 0.16537 0.66787 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.16757 0.83243 0.83424 1.00000
  Cr2 Cr 0.83243 0.16757 0.16576 1.00000
  Se1 Se 0.66279 0.33721 0.61631 1.00000
  Se2 Se 0.32031 0.67969 0.94842 1.00000
  Se3 Se 0.33721 0.66279 0.38369 1.00000
  Se4 Se 0.98857 0.01143 0.25978 1.00000
  Se5 Se 0.01143 0.98857 0.74022 1.00000
  Se6 Se 0.67969 0.32031 0.05158 1.00000
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