Navigation

HEAS Data Platform · Materials Science Database

NbGePd

Alexandria ALEX

Alex-ID: agm005682706 · Space group: P2_1/m (#11)

Basic Information

Formula
NbGePd
Alex-ID
agm005682706
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.33
ų
Cell a
3.8511
Å
Cell b
6.6702
Å
Cell c
11.3814
Å
α angle
89.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGePd
Nb
6.00 · 33.3%
Ge
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.4760
eV/atom
Corrected total energy
-127.8475
eV
Raw total energy
-127.8475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
10.9702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

GePd2 Nb5Ge3 NbPd2

Computed at

2023-06-17 11:51:59.792232

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: agm005682706).

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 agm005682706
data_agm005682706
_cell_length_a     3.85114
_cell_length_b     6.67019
_cell_length_c     11.38142
_cell_angle_alpha  89.16966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.33345
_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 0.75000 0.53046 0.39386 1.00000
  Nb2 Nb 0.25000 0.96675 0.71148 1.00000
  Nb3 Nb 0.75000 0.03325 0.28852 1.00000
  Nb4 Nb 0.75000 0.65917 0.08049 1.00000
  Nb5 Nb 0.25000 0.46954 0.60614 1.00000
  Nb6 Nb 0.25000 0.34083 0.91951 1.00000
  Ge1 Ge 0.25000 0.74747 0.91659 1.00000
  Ge2 Ge 0.75000 0.26360 0.74984 1.00000
  Ge3 Ge 0.75000 0.76295 0.59227 1.00000
  Ge4 Ge 0.75000 0.25253 0.08341 1.00000
  Ge5 Ge 0.25000 0.23705 0.40773 1.00000
  Ge6 Ge 0.25000 0.73640 0.25016 1.00000
  Pd1 Pd 0.25000 0.99609 0.08882 1.00000
  Pd2 Pd 0.25000 0.84907 0.45783 1.00000
  Pd3 Pd 0.75000 0.62060 0.79795 1.00000
  Pd4 Pd 0.75000 0.15093 0.54217 1.00000
  Pd5 Pd 0.25000 0.37940 0.20205 1.00000
  Pd6 Pd 0.75000 0.00391 0.91118 1.00000
Get direct link