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Nd2ScGa3

Alexandria ALEX

Alex-ID: agm020765985 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2ScGa3
Alex-ID
agm020765985
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.83
ų
Cell a
8.0469
Å
Cell b
8.0469
Å
Cell c
7.1439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ScGa3
Nd
4.00 · 33.3%
Sc
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.5458
eV/atom
Corrected total energy
-56.4779
eV
Raw total energy
-56.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
6.0962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Nd2Sc3Ga4 NdGa2 NdGa

Computed at

2025-04-14 07:37:00

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: agm020765985).

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 agm020765985
data_agm020765985
_cell_length_a     8.04687
_cell_length_b     8.04687
_cell_length_c     7.14392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24122
_cell_volume       276.83230
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33784 0.66216 0.50000 1.00000
  Nd4 Nd 0.66216 0.33784 0.50000 1.00000
  Sc1 Sc 0.33317 0.66683 0.00000 1.00000
  Sc2 Sc 0.66683 0.33317 0.00000 1.00000
  Ga1 Ga 0.82582 0.17418 0.77529 1.00000
  Ga2 Ga 0.50000 0.50000 0.22967 1.00000
  Ga3 Ga 0.17418 0.82582 0.22471 1.00000
  Ga4 Ga 0.82582 0.17418 0.22471 1.00000
  Ga5 Ga 0.17418 0.82582 0.77529 1.00000
  Ga6 Ga 0.50000 0.50000 0.77033 1.00000
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