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NdAl2

Alexandria ALEX

Alex-ID: agm010214982 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdAl2
Alex-ID
agm010214982
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
145.16
ų
Cell a
4.3343
Å
Cell b
4.3343
Å
Cell c
8.3106
Å
α angle
74.91
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2
Nd
2.00 · 33.3%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.4387
eV/atom
Corrected total energy
-27.1591
eV
Raw total energy
-27.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_104_spg2

Decomposition

NdAl2

Computed at

2025-04-14 09:31:43

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: agm010214982).

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 agm010214982
data_agm010214982
_cell_length_a     4.33425
_cell_length_b     4.33425
_cell_length_c     8.31064
_cell_angle_alpha  74.91356
_cell_angle_beta   105.08644
_cell_angle_gamma  89.99707
_cell_volume       145.16015
_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 0.37490 0.37490 0.75000 1.00000
  Nd2 Nd 0.62510 0.62510 0.25000 1.00000
  Al1 Al 0.95630 0.79249 0.91501 1.00000
  Al2 Al 0.04370 0.20751 0.08499 1.00000
  Al3 Al 0.79249 0.95630 0.58499 1.00000
  Al4 Al 0.20751 0.04370 0.41501 1.00000
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