Navigation

HEAS Data Platform · Materials Science Database

MgNbPd4

Alexandria ALEX

Alex-ID: agm003752018 · Space group: P-1 (#2)

Basic Information

Formula
MgNbPd4
Alex-ID
agm003752018
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.89
ų
Cell a
4.9228
Å
Cell b
7.3695
Å
Cell c
6.9520
Å
α angle
126.94
°
β angle
91.28
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNbPd4
Mg
2.00 · 16.7%
Nb
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.4370
eV/atom
Corrected total energy
-70.1156
eV
Raw total energy
-70.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
8.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1389_spg15

Decomposition

MgNbPd6 NbPd2 MgPd

Computed at

2022-04-21 23:19:24.625934

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: agm003752018).

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 agm003752018
data_agm003752018
_cell_length_a     4.92279
_cell_length_b     7.36947
_cell_length_c     6.95203
_cell_angle_alpha  126.93595
_cell_angle_beta   91.27849
_cell_angle_gamma  75.06565
_cell_volume       191.89234
_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
  Mg1 Mg 0.12421 0.87382 0.75064 1.00000
  Mg2 Mg 0.87579 0.12618 0.24936 1.00000
  Nb1 Nb 0.38024 0.62026 0.24165 1.00000
  Nb2 Nb 0.61976 0.37974 0.75835 1.00000
  Pd1 Pd 0.96034 0.37712 0.08266 1.00000
  Pd2 Pd 0.45279 0.87487 0.08427 1.00000
  Pd3 Pd 0.29754 0.37866 0.42023 1.00000
  Pd4 Pd 0.70246 0.62134 0.57977 1.00000
  Pd5 Pd 0.20542 0.12324 0.58298 1.00000
  Pd6 Pd 0.54721 0.12513 0.91573 1.00000
  Pd7 Pd 0.79458 0.87676 0.41702 1.00000
  Pd8 Pd 0.03966 0.62288 0.91734 1.00000
Get direct link