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Ca3Ac3ScSe8

Alexandria ALEX

Alex-ID: agm004690163 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca3Ac3ScSe8
Alex-ID
agm004690163
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
451.35
ų
Cell a
8.6402
Å
Cell b
8.6401
Å
Cell c
8.5808
Å
α angle
120.23
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac3ScSe8
Ca
3.00 · 20.0%
Ac
3.00 · 20.0%
Sc
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.8967
eV/atom
Corrected total energy
-81.0376
eV
Raw total energy
-81.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.6401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

AcSe Ac2Se3 CaSe ScSe

Computed at

2022-07-01 13:52:49.824299

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: agm004690163).

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 agm004690163
data_agm004690163
_cell_length_a     8.64020
_cell_length_b     8.64008
_cell_length_c     8.58077
_cell_angle_alpha  120.23262
_cell_angle_beta   89.99997
_cell_angle_gamma  120.00059
_cell_volume       451.34980
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24305 0.48610 0.22918 1.00000
  Se2 Se 0.75695 0.51390 0.77082 1.00000
  Se3 Se 0.76877 0.53754 0.25879 1.00000
  Se4 Se 0.23123 0.46246 0.74121 1.00000
  Se5 Se 0.76887 0.99001 0.25889 1.00000
  Se6 Se 0.23113 0.00999 0.74111 1.00000
  Se7 Se 0.22114 0.99001 0.25889 1.00000
  Se8 Se 0.77886 0.00999 0.74111 1.00000
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