Na(CrS2)2

Alexandria ALEX

Alex-ID: agm005245969 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na(CrS2)2

Alex-ID

agm005245969

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

626.66

Å³

Cell a

6.4604

Cell b

8.0534

Cell c

12.2571

α angle

80.43

β angle

85.41

γ angle

90.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na(CrS2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2432

eV/atom

Formation energy

-0.9651

eV/atom

Corrected total energy

-175.3248

Raw total energy

-164.7094

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0095

DOS at Fermi level

10.6849

Total magnetisation

20.0002

μB

Additional Information

Prototype ID

AB2C4_347_spg2

Decomposition

NaCrS2 CrS2

Computed at

2023-05-11 19:40:22.855685

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: agm005245969).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005245969
data_agm005245969
_cell_length_a     6.46041
_cell_length_b     8.05337
_cell_length_c     12.25711
_cell_angle_alpha  80.42865
_cell_angle_beta   85.41266
_cell_angle_gamma  90.49566
_cell_volume       626.66483
_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 0.13927 0.21072 0.65953 1.00000
  Na2 Na 0.86073 0.78928 0.34047 1.00000
  Na3 Na 0.25685 0.36249 0.99220 1.00000
  Na4 Na 0.74315 0.63751 0.00780 1.00000
  Cr1 Cr 0.15162 0.71122 0.71695 1.00000
  Cr2 Cr 0.84838 0.28878 0.28305 1.00000
  Cr3 Cr 0.23192 0.89962 0.00073 1.00000
  Cr4 Cr 0.76808 0.10038 0.99927 1.00000
  Cr5 Cr 0.35293 0.54558 0.28973 1.00000
  Cr6 Cr 0.64707 0.45442 0.71027 1.00000
  Cr7 Cr 0.35925 0.04785 0.29174 1.00000
  Cr8 Cr 0.64075 0.95215 0.70826 1.00000
  S1 S 0.14269 0.69195 0.89381 1.00000
  S2 S 0.85731 0.30805 0.10619 1.00000
  S3 S 0.07607 0.11067 0.88992 1.00000
  S4 S 0.92393 0.88933 0.11008 1.00000
  S5 S 0.27656 0.77714 0.36240 1.00000
  S6 S 0.72344 0.22286 0.63760 1.00000
  S7 S 0.17923 0.28164 0.34217 1.00000
  S8 S 0.82077 0.71836 0.65783 1.00000
  S9 S 0.33970 0.92777 0.63414 1.00000
  S10 S 0.66030 0.07223 0.36586 1.00000
  S11 S 0.32837 0.50687 0.65933 1.00000
  S12 S 0.67163 0.49313 0.34067 1.00000
  S13 S 0.42329 0.05954 0.10822 1.00000
  S14 S 0.57671 0.94046 0.89178 1.00000
  S15 S 0.34297 0.63298 0.11494 1.00000
  S16 S 0.65703 0.36702 0.88506 1.00000

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