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MgNbPdCl2

Alexandria ALEX

Alex-ID: agm001450488 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgNbPdCl2
Alex-ID
agm001450488
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.09
ų
Cell a
4.4187
Å
Cell b
7.8410
Å
Cell c
4.4187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNbPdCl2
Nb
1.00 · 20.0%
Mg
1.00 · 20.0%
Pd
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
1.6025
eV/atom
Formation energy
0.1163
eV/atom
Corrected total energy
-18.7834
eV
Raw total energy
-18.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
7.4314
Total magnetisation
2.9356
μB

Additional Information

Prototype ID

ABCD2_45_spg123

Decomposition

Nb2Pd NbPd2 MgCl2

Computed at

2016-09-12 04:09:16

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: agm001450488).

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 agm001450488
data_agm001450488
_cell_length_a     4.41867
_cell_length_b     7.84098
_cell_length_c     4.41867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.09225
_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 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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