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Ac(ScSe2)2

Alexandria ALEX

Alex-ID: agm015407567 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac(ScSe2)2
Alex-ID
agm015407567
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
193.87
ų
Cell a
6.7227
Å
Cell b
4.0228
Å
Cell c
7.5004
Å
α angle
90.00
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(ScSe2)2
Ac
1.00 · 14.3%
Sc
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.7837
eV/atom
Corrected total energy
-43.2199
eV
Raw total energy
-43.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_234_spg8

Decomposition

AcScSe3 Sc5Se6 Ac2Se3

Computed at

2025-06-27 08:25:29

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: agm015407567).

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 agm015407567
data_agm015407567
_cell_length_a     6.72271
_cell_length_b     4.02277
_cell_length_c     7.50044
_cell_angle_alpha  90.00000
_cell_angle_beta   107.10307
_cell_angle_gamma  90.00000
_cell_volume       193.87137
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.22895 0.50000 0.21715 1.00000
  Se2 Se 0.77105 0.50000 0.78285 1.00000
  Se3 Se 0.26129 0.00000 0.78950 1.00000
  Se4 Se 0.73871 0.00000 0.21050 1.00000
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