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NdAl2GeOs2

Alexandria ALEX

Alex-ID: agm004747653 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdAl2GeOs2
Alex-ID
agm004747653
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.88
ų
Cell a
4.5682
Å
Cell b
4.5682
Å
Cell c
5.7446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2GeOs2
Nd
1.00 · 16.7%
Al
2.00 · 33.3%
Ge
1.00 · 16.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5609
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-39.3530
eV
Raw total energy
-39.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Al2Os NdGe Os

Computed at

2022-07-11 17:48:56.887945

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: agm004747653).

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 agm004747653
data_agm004747653
_cell_length_a     4.56825
_cell_length_b     4.56825
_cell_length_c     5.74463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.88390
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.74083 1.00000
  Al2 Al 0.50000 0.50000 0.25917 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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