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Mg3(NpPd)2

Alexandria ALEX

Alex-ID: agm009683144 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(NpPd)2
Alex-ID
agm009683144
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.75
ų
Cell a
6.2472
Å
Cell b
6.2472
Å
Cell c
8.3277
Å
α angle
60.60
°
β angle
60.60
°
γ angle
31.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(NpPd)2
Mg
3.00 · 42.9%
Np
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-41.8289
eV
Raw total energy
-41.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.2112
Total magnetisation
2.5907
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Mg2Pd Np MgPd

Computed at

2024-03-29 01:25:18

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: agm009683144).

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 agm009683144
data_agm009683144
_cell_length_a     6.24721
_cell_length_b     6.24721
_cell_length_c     8.32774
_cell_angle_alpha  60.59545
_cell_angle_beta   60.59545
_cell_angle_gamma  31.42324
_cell_volume       145.75101
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.59528 0.59528 0.06425 1.00000
  Mg3 Mg 0.40472 0.40472 0.93575 1.00000
  Np1 Np 0.80487 0.80487 0.38507 1.00000
  Np2 Np 0.19513 0.19513 0.61493 1.00000
  Pd1 Pd 0.82652 0.82652 0.76103 1.00000
  Pd2 Pd 0.17348 0.17348 0.23897 1.00000
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