Navigation

HEAS Data Platform · Materials Science Database

Nb2Al5Co2Rh

Alexandria ALEX

Alex-ID: agm005143871 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2Al5Co2Rh
Alex-ID
agm005143871
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
290.30
ų
Cell a
3.8006
Å
Cell b
8.7398
Å
Cell c
8.7398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Al5Co2Rh
Nb
4.00 · 20.0%
Al
10.00 · 50.0%
Co
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.4643
eV/atom
Corrected total energy
-130.2190
eV
Raw total energy
-130.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1206
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Nb2Al3Co AlCo AlRh

Computed at

2022-07-14 11:17:15.687637

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: agm005143871).

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 agm005143871
data_agm005143871
_cell_length_a     3.80056
_cell_length_b     8.73982
_cell_length_c     8.73982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.30420
_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
  Nb1 Nb 0.00000 0.67703 0.17703 1.00000
  Nb2 Nb 0.00000 0.32297 0.82297 1.00000
  Nb3 Nb 0.00000 0.17703 0.32297 1.00000
  Nb4 Nb 0.00000 0.82297 0.67703 1.00000
  Al1 Al 0.50000 0.20514 0.06486 1.00000
  Al2 Al 0.50000 0.79486 0.93514 1.00000
  Al3 Al 0.50000 0.06486 0.79486 1.00000
  Al4 Al 0.50000 0.70514 0.43514 1.00000
  Al5 Al 0.50000 0.93514 0.20514 1.00000
  Al6 Al 0.50000 0.29486 0.56486 1.00000
  Al7 Al 0.50000 0.56486 0.70514 1.00000
  Al8 Al 0.50000 0.43514 0.29486 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.11904 0.61904 1.00000
  Co2 Co 0.00000 0.88096 0.38096 1.00000
  Co3 Co 0.00000 0.61904 0.88096 1.00000
  Co4 Co 0.00000 0.38096 0.11904 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
Get direct link