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PaIn2GaS5

Alexandria ALEX

Alex-ID: agm005158764 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PaIn2GaS5
Alex-ID
agm005158764
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
496.67
ų
Cell a
3.9920
Å
Cell b
9.2884
Å
Cell c
13.7151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIn2GaS5
Pa
2.00 · 11.1%
In
4.00 · 22.2%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-1.2054
eV/atom
Corrected total energy
-99.1056
eV
Raw total energy
-92.4710
eV

Electronic Structure

Indirect band gap
0.1550
eV
Direct band gap
0.2627
eV
DOS at Fermi level
0.7559
Total magnetisation
0.1598
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

InS PaS2 GaS

Computed at

2023-01-19 13:53:03.711355

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: agm005158764).

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 agm005158764
data_agm005158764
_cell_length_a     3.99205
_cell_length_b     9.28842
_cell_length_c     13.71512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40929
_cell_volume       496.67298
_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
  Pa1 Pa 0.79080 0.58160 0.53061 1.00000
  Pa2 Pa 0.20920 0.41840 0.03061 1.00000
  In1 In 0.88522 0.77043 0.82986 1.00000
  In2 In 0.10968 0.21936 0.66441 1.00000
  In3 In 0.11478 0.22957 0.32986 1.00000
  In4 In 0.89032 0.78064 0.16441 1.00000
  Ga1 Ga 0.56578 0.13156 0.92477 1.00000
  Ga2 Ga 0.43422 0.86844 0.42477 1.00000
  S1 S 0.34663 0.69326 0.00869 1.00000
  S2 S 0.69434 0.38867 0.89592 1.00000
  S3 S 0.50050 0.00100 0.79045 1.00000
  S4 S 0.28597 0.57195 0.65473 1.00000
  S5 S 0.94444 0.88889 0.52451 1.00000
  S6 S 0.65337 0.30674 0.50869 1.00000
  S7 S 0.30566 0.61133 0.39592 1.00000
  S8 S 0.49950 0.99900 0.29045 1.00000
  S9 S 0.71403 0.42805 0.15473 1.00000
  S10 S 0.05556 0.11111 0.02451 1.00000
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