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GdSc3As2

Alexandria ALEX

Alex-ID: agm102136299 · Space group: P6/mmm (#191)

Basic Information

Formula
GdSc3As2
Alex-ID
agm102136299
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
141.09
ų
Cell a
6.3728
Å
Cell b
6.3728
Å
Cell c
4.0083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSc3As2
Gd
1.00 · 16.7%
Sc
3.00 · 50.0%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.8751
eV/atom
Corrected total energy
-47.6249
eV
Raw total energy
-47.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
5.8743
Total magnetisation
-6.7240
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

GdScAs Sc5As3 Sc

Computed at

2025-05-16 19:14:09

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: agm102136299).

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 agm102136299
data_agm102136299
_cell_length_a     6.37280
_cell_length_b     6.37280
_cell_length_c     4.00827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92287
_cell_volume       141.08660
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  As1 As 0.66690 0.33310 0.00000 1.00000
  As2 As 0.33310 0.66690 0.00000 1.00000
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