Ca3(ScSe2)8

Alexandria ALEX

Alex-ID: agm008108398 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ca3(ScSe2)8

Alex-ID

agm008108398

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

727.11

Å³

Cell a

7.6732

Cell b

7.6732

Cell c

14.1888

α angle

89.24

β angle

89.24

γ angle

60.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3(ScSe2)8

3.00 · 11.1%

8.00 · 29.6%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0535

eV/atom

Formation energy

-1.6635

eV/atom

Corrected total energy

-157.4228

Raw total energy

-157.4228

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0154

DOS at Fermi level

5.4043

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B8C16_1_spg12

Decomposition

Sc2Se3 Se CaSe

Computed at

2024-06-28 23:19:05.315227

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: agm008108398).

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 agm008108398
data_agm008108398
_cell_length_a     7.67321
_cell_length_b     7.67321
_cell_length_c     14.18879
_cell_angle_alpha  89.23535
_cell_angle_beta   89.23535
_cell_angle_gamma  60.51327
_cell_volume       727.11174
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.99527 0.99527 0.74968 1.00000
  Sc2 Sc 0.00473 0.00473 0.25032 1.00000
  Sc3 Sc 0.49638 0.49638 0.74132 1.00000
  Sc4 Sc 0.50362 0.50362 0.25868 1.00000
  Sc5 Sc 0.50687 0.99967 0.75875 1.00000
  Sc6 Sc 0.49313 0.00033 0.24125 1.00000
  Sc7 Sc 0.99967 0.50687 0.75875 1.00000
  Sc8 Sc 0.00033 0.49313 0.24125 1.00000
  Se1 Se 0.82943 0.82943 0.35862 1.00000
  Se2 Se 0.83274 0.83274 0.86288 1.00000
  Se3 Se 0.32912 0.32912 0.36195 1.00000
  Se4 Se 0.33371 0.33371 0.86153 1.00000
  Se5 Se 0.33154 0.83734 0.36327 1.00000
  Se6 Se 0.33126 0.82530 0.85590 1.00000
  Se7 Se 0.83734 0.33154 0.36327 1.00000
  Se8 Se 0.82530 0.33126 0.85590 1.00000
  Se9 Se 0.16266 0.66846 0.63673 1.00000
  Se10 Se 0.17470 0.66874 0.14410 1.00000
  Se11 Se 0.66846 0.16266 0.63673 1.00000
  Se12 Se 0.66874 0.17470 0.14410 1.00000
  Se13 Se 0.67088 0.67088 0.63805 1.00000
  Se14 Se 0.66629 0.66629 0.13847 1.00000
  Se15 Se 0.17057 0.17057 0.64138 1.00000
  Se16 Se 0.16726 0.16726 0.13712 1.00000

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