Navigation

HEAS Data Platform · Materials Science Database

Na2MgB2Pd5

Alexandria ALEX

Alex-ID: agm005138197 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2MgB2Pd5
Alex-ID
agm005138197
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
296.82
ų
Cell a
2.9600
Å
Cell b
10.0140
Å
Cell c
10.0140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgB2Pd5
Na
4.00 · 20.0%
Mg
2.00 · 10.0%
B
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-93.0317
eV
Raw total energy
-93.0317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

NaBPd3 Mg3B2Pd9 Na3B20 Na

Computed at

2022-07-14 13:41:06.529501

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: agm005138197).

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 agm005138197
data_agm005138197
_cell_length_a     2.95996
_cell_length_b     10.01399
_cell_length_c     10.01399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.82473
_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
  Na1 Na 0.00000 0.67811 0.17811 1.00000
  Na2 Na 0.00000 0.32189 0.82189 1.00000
  Na3 Na 0.00000 0.17811 0.32189 1.00000
  Na4 Na 0.00000 0.82189 0.67811 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12302 0.62302 1.00000
  B2 B 0.00000 0.87698 0.37698 1.00000
  B3 B 0.00000 0.62302 0.87698 1.00000
  B4 B 0.00000 0.37698 0.12302 1.00000
  Pd1 Pd 0.50000 0.22699 0.06894 1.00000
  Pd2 Pd 0.50000 0.77301 0.93106 1.00000
  Pd3 Pd 0.50000 0.06894 0.77301 1.00000
  Pd4 Pd 0.50000 0.72699 0.43106 1.00000
  Pd5 Pd 0.50000 0.93106 0.22699 1.00000
  Pd6 Pd 0.50000 0.27301 0.56894 1.00000
  Pd7 Pd 0.50000 0.56894 0.72699 1.00000
  Pd8 Pd 0.50000 0.43106 0.27301 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link