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Nd2AlSe

Alexandria ALEX

Alex-ID: agm005756322 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd2AlSe
Alex-ID
agm005756322
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.75
ų
Cell a
4.2140
Å
Cell b
4.4153
Å
Cell c
12.0148
Å
α angle
100.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlSe
Nd
4.00 · 50.0%
Al
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1233
eV/atom
Corrected total energy
-42.5485
eV
Raw total energy
-42.5485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.4963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Nd2AlSe

Computed at

2023-07-11 18:55:29.997709

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: agm005756322).

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 agm005756322
data_agm005756322
_cell_length_a     4.21404
_cell_length_b     4.41535
_cell_length_c     12.01481
_cell_angle_alpha  100.58803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.74666
_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 0.75000 0.68209 0.36418 1.00000
  Nd2 Nd 0.25000 0.31791 0.63582 1.00000
  Nd3 Nd 0.75000 0.93222 0.86445 1.00000
  Nd4 Nd 0.25000 0.06778 0.13555 1.00000
  Al1 Al 0.25000 0.46355 0.92710 1.00000
  Al2 Al 0.75000 0.53645 0.07290 1.00000
  Se1 Se 0.25000 0.19241 0.38482 1.00000
  Se2 Se 0.75000 0.80759 0.61518 1.00000
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