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Mg(ScS2)2

Alexandria ALEX

Alex-ID: agm005249232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Mg(ScS2)2
Alex-ID
agm005249232
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
558.72
ų
Cell a
7.2839
Å
Cell b
6.9487
Å
Cell c
11.0388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ScS2)2
Mg
4.00 · 14.3%
Sc
8.00 · 28.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2713
eV/atom
Formation energy
-1.8957
eV/atom
Corrected total energy
-176.1500
eV
Raw total energy
-165.5346
eV

Electronic Structure

Indirect band gap
0.3635
eV
Direct band gap
0.3906
eV
DOS at Fermi level
0.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2452_spg62

Decomposition

Mg(ScS2)2

Computed at

2023-05-11 18:29:49.005983

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: agm005249232).

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 agm005249232
data_agm005249232
_cell_length_a     7.28390
_cell_length_b     6.94874
_cell_length_c     11.03878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.71593
_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
  Mg1 Mg 0.25000 0.12340 0.28584 1.00000
  Mg2 Mg 0.75000 0.87660 0.71416 1.00000
  Mg3 Mg 0.75000 0.37660 0.78584 1.00000
  Mg4 Mg 0.25000 0.62340 0.21416 1.00000
  Sc1 Sc 0.75000 0.11002 0.31529 1.00000
  Sc2 Sc 0.25000 0.88998 0.68471 1.00000
  Sc3 Sc 0.25000 0.38998 0.81529 1.00000
  Sc4 Sc 0.75000 0.61002 0.18471 1.00000
  Sc5 Sc 0.25000 0.01413 0.00086 1.00000
  Sc6 Sc 0.75000 0.98587 0.99914 1.00000
  Sc7 Sc 0.75000 0.48587 0.50086 1.00000
  Sc8 Sc 0.25000 0.51413 0.49914 1.00000
  S1 S 0.50888 0.10830 0.83956 1.00000
  S2 S 0.49112 0.89170 0.16044 1.00000
  S3 S 0.49112 0.39170 0.33956 1.00000
  S4 S 0.50888 0.60830 0.66044 1.00000
  S5 S 0.99112 0.60830 0.66044 1.00000
  S6 S 0.00888 0.39170 0.33956 1.00000
  S7 S 0.00888 0.89170 0.16044 1.00000
  S8 S 0.99112 0.10830 0.83956 1.00000
  S9 S 0.25000 0.84720 0.43440 1.00000
  S10 S 0.75000 0.15280 0.56560 1.00000
  S11 S 0.75000 0.65280 0.93440 1.00000
  S12 S 0.25000 0.34720 0.06560 1.00000
  S13 S 0.75000 0.28317 0.11127 1.00000
  S14 S 0.25000 0.71683 0.88873 1.00000
  S15 S 0.25000 0.21683 0.61127 1.00000
  S16 S 0.75000 0.78317 0.38873 1.00000
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