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Gd3AlCuS7

Alexandria ALEX

Alex-ID: agm077741349 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
Gd3AlCuS7
Alex-ID
agm077741349
Elements
4
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
505.20
ų
Cell a
9.8044
Å
Cell b
9.8044
Å
Cell c
6.0686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3AlCuS7
Gd
6.00 · 25.0%
Al
2.00 · 8.3%
Cu
2.00 · 8.3%
S
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.9152
eV/atom
Corrected total energy
-204.0454
eV
Raw total energy
-194.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
12.9617
Total magnetisation
40.7807
μB

Additional Information

Prototype ID

ABC3D7_1_spg173

Decomposition

Gd10S19 AlCuS2 Gd2S3

Computed at

2025-01-08 23:43:06

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: agm077741349).

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 agm077741349
data_agm077741349
_cell_length_a     9.80443
_cell_length_b     9.80443
_cell_length_c     6.06858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       505.19897
_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
  Gd1 Gd 0.14056 0.37175 0.22709 1.00000
  Gd2 Gd 0.76881 0.14056 0.72709 1.00000
  Gd3 Gd 0.62825 0.76881 0.22709 1.00000
  Gd4 Gd 0.85944 0.62825 0.72709 1.00000
  Gd5 Gd 0.23119 0.85944 0.22709 1.00000
  Gd6 Gd 0.37175 0.23119 0.72709 1.00000
  Al1 Al 0.33333 0.66667 0.80211 1.00000
  Al2 Al 0.66667 0.33333 0.30211 1.00000
  Cu1 Cu 0.00000 0.00000 0.64196 1.00000
  Cu2 Cu 0.00000 0.00000 0.14196 1.00000
  S1 S 0.09463 0.57687 0.95980 1.00000
  S2 S 0.51777 0.09463 0.45980 1.00000
  S3 S 0.42313 0.51777 0.95980 1.00000
  S4 S 0.90537 0.42313 0.45980 1.00000
  S5 S 0.48223 0.90537 0.95980 1.00000
  S6 S 0.57687 0.48223 0.45980 1.00000
  S7 S 0.10046 0.25705 0.67137 1.00000
  S8 S 0.84342 0.10046 0.17137 1.00000
  S9 S 0.74295 0.84342 0.67137 1.00000
  S10 S 0.89954 0.74295 0.17137 1.00000
  S11 S 0.15658 0.89954 0.67137 1.00000
  S12 S 0.25705 0.15658 0.17137 1.00000
  S13 S 0.33333 0.66667 0.43434 1.00000
  S14 S 0.66667 0.33333 0.93434 1.00000
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