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Nd2Al2Ga

Alexandria ALEX

Alex-ID: agm003403370 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Al2Ga
Alex-ID
agm003403370
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.76
ų
Cell a
4.3496
Å
Cell b
6.1070
Å
Cell c
10.3027
Å
α angle
83.57
°
β angle
77.81
°
γ angle
69.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al2Ga
Nd
4.00 · 40.0%
Al
4.00 · 40.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-44.9587
eV
Raw total energy
-44.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
7.1903
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

NdAl2 NdGa

Computed at

2022-02-09 17:25:49.925672

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: agm003403370).

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 agm003403370
data_agm003403370
_cell_length_a     4.34960
_cell_length_b     6.10697
_cell_length_c     10.30270
_cell_angle_alpha  83.57114
_cell_angle_beta   77.81375
_cell_angle_gamma  69.13803
_cell_volume       249.76266
_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 0.70843 0.23203 0.35111 1.00000
  Nd2 Nd 0.89415 0.30978 0.90192 1.00000
  Nd3 Nd 0.29157 0.76797 0.64889 1.00000
  Nd4 Nd 0.10585 0.69022 0.09808 1.00000
  Al1 Al 0.03875 0.33494 0.58756 1.00000
  Al2 Al 0.61872 0.87738 0.88519 1.00000
  Al3 Al 0.96125 0.66506 0.41244 1.00000
  Al4 Al 0.38128 0.12262 0.11481 1.00000
  Ga1 Ga 0.56649 0.18098 0.68604 1.00000
  Ga2 Ga 0.43351 0.81902 0.31396 1.00000
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