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Sc8Ag4Cl

Alexandria ALEX

Alex-ID: agm097833982 · Space group: Amm2 (#38)

Basic Information

Formula
Sc8Ag4Cl
Alex-ID
agm097833982
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
279.27
ų
Cell a
3.4492
Å
Cell b
9.5353
Å
Cell c
9.9557
Å
α angle
121.47
°
β angle
90.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ag4Cl
Sc
8.00 · 61.5%
Ag
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.3302
eV/atom
Corrected total energy
-67.6031
eV
Raw total energy
-67.6031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8830
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_1388_spg6

Decomposition

Sc2Ag Sc2Cl3 ScAg

Computed at

2025-06-12 22:53:43

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: agm097833982).

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 agm097833982
data_agm097833982
_cell_length_a     3.44924
_cell_length_b     9.53531
_cell_length_c     9.95575
_cell_angle_alpha  121.47336
_cell_angle_beta   90.00078
_cell_angle_gamma  90.02718
_cell_volume       279.26821
_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
  Sc1 Sc 0.19275 0.70893 0.93011 1.00000
  Sc2 Sc 0.69230 0.35152 0.23876 1.00000
  Sc3 Sc 0.69227 0.35154 0.72820 1.00000
  Sc4 Sc 0.69234 0.05086 0.83297 1.00000
  Sc5 Sc 0.69176 0.99064 0.30289 1.00000
  Sc6 Sc 0.19280 0.70904 0.39443 1.00000
  Sc7 Sc 0.69229 0.57187 0.59367 1.00000
  Sc8 Sc 0.19257 0.38226 0.99885 1.00000
  Ag1 Ag 0.19180 0.07269 0.09745 1.00000
  Ag2 Ag 0.69291 0.64866 0.13208 1.00000
  Ag3 Ag 0.19199 0.28701 0.45120 1.00000
  Ag4 Ag 0.19177 0.07270 0.59043 1.00000
  Cl1 Cl 0.19246 0.80228 0.70895 1.00000
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