Navigation

HEAS Data Platform · Materials Science Database

Nd3(AlOs)2

Alexandria ALEX

Alex-ID: agm009765313 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd3(AlOs)2
Alex-ID
agm009765313
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.66
ų
Cell a
6.2658
Å
Cell b
6.2658
Å
Cell c
7.0970
Å
α angle
88.40
°
β angle
88.40
°
γ angle
36.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(AlOs)2
Nd
3.00 · 42.9%
Al
2.00 · 28.6%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-45.3069
eV
Raw total energy
-45.3069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

Nd2Al3Os Nd5Os2 NdOs2

Computed at

2024-03-10 00:36:15.716850

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: agm009765313).

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 agm009765313
data_agm009765313
_cell_length_a     6.26578
_cell_length_b     6.26578
_cell_length_c     7.09697
_cell_angle_alpha  88.40199
_cell_angle_beta   88.40199
_cell_angle_gamma  36.75708
_cell_volume       166.66495
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.63167 0.63167 0.46610 1.00000
  Nd3 Nd 0.36833 0.36833 0.53390 1.00000
  Al1 Al 0.77667 0.77667 0.87666 1.00000
  Al2 Al 0.22333 0.22333 0.12334 1.00000
  Os1 Os 0.83842 0.83842 0.22508 1.00000
  Os2 Os 0.16158 0.16158 0.77492 1.00000
Get direct link