Sr(Cr5Se8)2

Alexandria ALEX

Alex-ID: agm017140383 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr(Cr5Se8)2

Alex-ID

agm017140383

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

601.20

Å³

Cell a

7.3314

Cell b

9.6892

Cell c

9.6717

α angle

71.56

β angle

67.71

γ angle

79.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(Cr5Se8)2

1.00 · 3.7%

10.00 · 37.0%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0072

eV/atom

Formation energy

-0.6325

eV/atom

Corrected total energy

-170.8505

Raw total energy

-170.8505

Electronic Structure

Indirect band gap

0.0610

Direct band gap

0.1432

DOS at Fermi level

2.2460

Total magnetisation

30.0111

μB

Additional Information

Prototype ID

AB10C16_8_spg2

Decomposition

Cr2Se3 SrSe

Computed at

2025-03-02 09:25:38

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: agm017140383).

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 agm017140383
data_agm017140383
_cell_length_a     7.33140
_cell_length_b     9.68919
_cell_length_c     9.67170
_cell_angle_alpha  71.56289
_cell_angle_beta   67.71291
_cell_angle_gamma  79.09581
_cell_volume       601.19968
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.81521 0.41066 0.16590 1.00000
  Cr2 Cr 0.31468 0.40496 0.16591 1.00000
  Cr3 Cr 0.68532 0.59504 0.83409 1.00000
  Cr4 Cr 0.18479 0.58934 0.83410 1.00000
  Cr5 Cr 0.50000 0.00000 0.50000 1.00000
  Cr6 Cr 0.00000 0.00000 0.50000 1.00000
  Cr7 Cr 0.84219 0.68799 0.47144 1.00000
  Cr8 Cr 0.34394 0.68709 0.46820 1.00000
  Cr9 Cr 0.65606 0.31291 0.53180 1.00000
  Cr10 Cr 0.15781 0.31201 0.52856 1.00000
  Se1 Se 0.63644 0.83756 0.31390 1.00000
  Se2 Se 0.13077 0.83753 0.31390 1.00000
  Se3 Se 0.86923 0.16247 0.68610 1.00000
  Se4 Se 0.36356 0.16244 0.68610 1.00000
  Se5 Se 0.95703 0.47434 0.34677 1.00000
  Se6 Se 0.45929 0.47453 0.34605 1.00000
  Se7 Se 0.54071 0.52547 0.65395 1.00000
  Se8 Se 0.04297 0.52566 0.65323 1.00000
  Se9 Se 0.33695 0.65881 0.99175 1.00000
  Se10 Se 0.84188 0.66252 0.99038 1.00000
  Se11 Se 0.15812 0.33748 0.00962 1.00000
  Se12 Se 0.66305 0.34119 0.00825 1.00000
  Se13 Se 0.78900 0.15162 0.34603 1.00000
  Se14 Se 0.28836 0.15184 0.34763 1.00000
  Se15 Se 0.71164 0.84816 0.65237 1.00000
  Se16 Se 0.21100 0.84838 0.65397 1.00000

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