Navigation

HEAS Data Platform · Materials Science Database

Nd3GaS2

Alexandria ALEX

Alex-ID: agm005648093 · Space group: Immm (#71)

Basic Information

Formula
Nd3GaS2
Alex-ID
agm005648093
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.23
ų
Cell a
4.0673
Å
Cell b
5.8751
Å
Cell c
7.3035
Å
α angle
113.72
°
β angle
106.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3GaS2
Nd
3.00 · 50.0%
Ga
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.7710
eV/atom
Corrected total energy
-36.2271
eV
Raw total energy
-34.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
1.3848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Nd4GaS3 NdGa

Computed at

2023-08-25 03:04:31.974305

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: agm005648093).

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 agm005648093
data_agm005648093
_cell_length_a     4.06734
_cell_length_b     5.87507
_cell_length_c     7.30350
_cell_angle_alpha  113.71634
_cell_angle_beta   106.15733
_cell_angle_gamma  90.00001
_cell_volume       152.22547
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.17474 0.17470 0.34939 1.00000
  Nd3 Nd 0.82526 0.82530 0.65061 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  S1 S 0.16547 0.66520 0.33040 1.00000
  S2 S 0.83453 0.33480 0.66960 1.00000
Get direct link