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NdMg5Pd6

Alexandria ALEX

Alex-ID: agm006136707 · Space group: P2/m (#10)

Basic Information

Formula
NdMg5Pd6
Alex-ID
agm006136707
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.05
ų
Cell a
4.6052
Å
Cell b
6.6412
Å
Cell c
7.4051
Å
α angle
90.00
°
β angle
111.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg5Pd6
Mg
5.00 · 41.7%
Nd
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.7010
eV/atom
Corrected total energy
-52.3149
eV
Raw total energy
-52.3149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MgPd NdPd

Computed at

2023-08-31 13:31:03.267518

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: agm006136707).

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 agm006136707
data_agm006136707
_cell_length_a     4.60524
_cell_length_b     6.64123
_cell_length_c     7.40515
_cell_angle_alpha  89.99987
_cell_angle_beta   111.27085
_cell_angle_gamma  89.99981
_cell_volume       211.05383
_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 0.66456 0.50000 0.32944 1.00000
  Mg2 Mg 0.32338 0.99999 0.65289 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67662 0.00001 0.34711 1.00000
  Mg5 Mg 0.33544 0.50000 0.67056 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82869 0.73757 0.65629 1.00000
  Pd2 Pd 0.82870 0.26243 0.65630 1.00000
  Pd3 Pd 0.50000 0.27025 1.00000 1.00000
  Pd4 Pd 0.50000 0.72975 0.00000 1.00000
  Pd5 Pd 0.17130 0.73757 0.34370 1.00000
  Pd6 Pd 0.17131 0.26243 0.34371 1.00000
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