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NdSc2Al3

Alexandria ALEX

Alex-ID: agm042201075 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdSc2Al3
Alex-ID
agm042201075
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
513.77
ų
Cell a
15.4166
Å
Cell b
15.4166
Å
Cell c
4.9472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc2Al3
Nd
4.00 · 16.7%
Sc
8.00 · 33.3%
Al
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.3921
eV/atom
Corrected total energy
-124.0997
eV
Raw total energy
-124.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
9.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Nd2ScAl3 ScAl

Computed at

2025-04-13 12:49:18

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: agm042201075).

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 agm042201075
data_agm042201075
_cell_length_a     15.41660
_cell_length_b     15.41660
_cell_length_c     4.94725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.09054
_cell_volume       513.77492
_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 0.79787 0.20213 0.75000 1.00000
  Nd2 Nd 0.20213 0.79787 0.25000 1.00000
  Nd3 Nd 0.03907 0.96093 0.25000 1.00000
  Nd4 Nd 0.96093 0.03907 0.75000 1.00000
  Sc1 Sc 0.87394 0.12606 0.25000 1.00000
  Sc2 Sc 0.29265 0.70735 0.75000 1.00000
  Sc3 Sc 0.70735 0.29265 0.25000 1.00000
  Sc4 Sc 0.12606 0.87394 0.75000 1.00000
  Sc5 Sc 0.63450 0.36550 0.75000 1.00000
  Sc6 Sc 0.53431 0.46569 0.25000 1.00000
  Sc7 Sc 0.46569 0.53431 0.75000 1.00000
  Sc8 Sc 0.36550 0.63450 0.25000 1.00000
  Al1 Al 0.53005 0.95315 0.25000 1.00000
  Al2 Al 0.04685 0.46995 0.25000 1.00000
  Al3 Al 0.46995 0.04685 0.75000 1.00000
  Al4 Al 0.95315 0.53005 0.75000 1.00000
  Al5 Al 0.40194 0.16251 0.25000 1.00000
  Al6 Al 0.83749 0.59806 0.25000 1.00000
  Al7 Al 0.76698 0.66432 0.75000 1.00000
  Al8 Al 0.33568 0.23302 0.75000 1.00000
  Al9 Al 0.23302 0.33568 0.25000 1.00000
  Al10 Al 0.66432 0.76698 0.25000 1.00000
  Al11 Al 0.59806 0.83749 0.75000 1.00000
  Al12 Al 0.16251 0.40194 0.75000 1.00000
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