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LiSc3Ga7

Alexandria ALEX

Alex-ID: agm005999166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiSc3Ga7
Alex-ID
agm005999166
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
409.24
ų
Cell a
3.3033
Å
Cell b
9.7444
Å
Cell c
12.9005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc3Ga7
Li
2.00 · 9.1%
Sc
6.00 · 27.3%
Ga
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-92.2627
eV
Raw total energy
-92.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

LiScGa4 Li5Ga4 Sc3Ga5

Computed at

2023-08-12 02:40:49.340330

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: agm005999166).

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 agm005999166
data_agm005999166
_cell_length_a     3.30333
_cell_length_b     9.74437
_cell_length_c     12.90048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.75873
_cell_volume       409.24398
_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
  Li1 Li 0.96678 0.93356 0.25000 1.00000
  Li2 Li 0.03322 0.06644 0.75000 1.00000
  Sc1 Sc 0.11313 0.22627 0.46162 1.00000
  Sc2 Sc 0.88687 0.77373 0.53838 1.00000
  Sc3 Sc 0.24947 0.49893 0.75000 1.00000
  Sc4 Sc 0.75053 0.50107 0.25000 1.00000
  Sc5 Sc 0.11313 0.22627 0.03838 1.00000
  Sc6 Sc 0.88687 0.77373 0.96162 1.00000
  Ga1 Ga 0.40057 0.80114 0.75000 1.00000
  Ga2 Ga 0.59943 0.19886 0.25000 1.00000
  Ga3 Ga 0.49773 0.99545 0.40311 1.00000
  Ga4 Ga 0.50227 0.00455 0.59689 1.00000
  Ga5 Ga 0.50227 0.00455 0.90311 1.00000
  Ga6 Ga 0.49773 0.99545 0.09689 1.00000
  Ga7 Ga 0.37213 0.74426 0.34711 1.00000
  Ga8 Ga 0.62787 0.25574 0.65289 1.00000
  Ga9 Ga 0.25724 0.51448 0.42754 1.00000
  Ga10 Ga 0.74276 0.48552 0.57246 1.00000
  Ga11 Ga 0.74276 0.48552 0.92754 1.00000
  Ga12 Ga 0.25724 0.51448 0.07246 1.00000
  Ga13 Ga 0.37213 0.74426 0.15289 1.00000
  Ga14 Ga 0.62787 0.25574 0.84711 1.00000
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