Cs(Sc3Se4)4

Alexandria ALEX

Alex-ID: agm017471734 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs(Sc3Se4)4

Alex-ID

agm017471734

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

750.61

Å³

Cell a

7.7824

Cell b

10.5550

Cell c

11.2476

α angle

117.99

β angle

110.24

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(Sc3Se4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0242

eV/atom

Formation energy

-1.6782

eV/atom

Corrected total energy

-181.3509

Raw total energy

-181.3508

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

21.1111

Total magnetisation

1.9171

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

Cs3Sc11Se18 Sc5Se6

Computed at

2025-02-26 02:54:35

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: agm017471734).

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 agm017471734
data_agm017471734
_cell_length_a     7.78242
_cell_length_b     10.55501
_cell_length_c     11.24755
_cell_angle_alpha  117.99243
_cell_angle_beta   110.24056
_cell_angle_gamma  89.99788
_cell_volume       750.60738
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.44433 0.48182 0.13753 1.00000
  Sc2 Sc 0.94393 0.48439 0.13821 1.00000
  Sc3 Sc 0.63121 0.65302 0.51497 1.00000
  Sc4 Sc 0.13615 0.65658 0.51910 1.00000
  Sc5 Sc 0.54822 0.86228 0.34360 1.00000
  Sc6 Sc 0.04730 0.86207 0.34677 1.00000
  Sc7 Sc 0.05607 0.51561 0.86179 1.00000
  Sc8 Sc 0.55567 0.51818 0.86247 1.00000
  Sc9 Sc 0.86385 0.34342 0.48090 1.00000
  Sc10 Sc 0.36879 0.34698 0.48503 1.00000
  Sc11 Sc 0.95270 0.13793 0.65323 1.00000
  Sc12 Sc 0.45178 0.13772 0.65640 1.00000
  Se1 Se 0.03405 0.36429 0.31697 1.00000
  Se2 Se 0.53070 0.36068 0.31409 1.00000
  Se3 Se 0.19373 0.95361 0.63931 1.00000
  Se4 Se 0.69309 0.95260 0.63573 1.00000
  Se5 Se 0.89897 0.68486 0.04724 1.00000
  Se6 Se 0.39731 0.68388 0.04663 1.00000
  Se7 Se 0.46930 0.63932 0.68591 1.00000
  Se8 Se 0.96595 0.63571 0.68303 1.00000
  Se9 Se 0.30691 0.04740 0.36427 1.00000
  Se10 Se 0.80627 0.04639 0.36069 1.00000
  Se11 Se 0.60269 0.31612 0.95337 1.00000
  Se12 Se 0.10103 0.31514 0.95276 1.00000
  Se13 Se 0.20823 0.33357 0.66638 1.00000
  Se14 Se 0.70831 0.33307 0.66683 1.00000
  Se15 Se 0.29169 0.66693 0.33317 1.00000
  Se16 Se 0.79177 0.66643 0.33362 1.00000

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