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Mg3Np3Pb2

Alexandria ALEX

Alex-ID: agm010021896 · Space group: Cmcm (#63)

Basic Information

Formula
Mg3Np3Pb2
Alex-ID
agm010021896
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
404.52
ų
Cell a
5.8065
Å
Cell b
5.8065
Å
Cell c
20.9439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Np3Pb2
Mg
6.00 · 37.5%
Np
6.00 · 37.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3209
eV/atom
Formation energy
0.2812
eV/atom
Corrected total energy
-97.5457
eV
Raw total energy
-97.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
28.6958
Total magnetisation
11.5261
μB

Additional Information

Prototype ID

A2B3C3_131_spg63

Decomposition

Mg2Pb Np MgPb

Computed at

2024-05-30 02:21:13.346505

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: agm010021896).

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 agm010021896
data_agm010021896
_cell_length_a     5.80652
_cell_length_b     5.80652
_cell_length_c     20.94389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.05039
_cell_volume       404.51538
_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 0.86104 0.13896 0.95757 1.00000
  Mg2 Mg 0.13896 0.86104 0.45757 1.00000
  Mg3 Mg 0.86104 0.13896 0.54243 1.00000
  Mg4 Mg 0.13896 0.86104 0.04243 1.00000
  Mg5 Mg 0.13343 0.86657 0.75000 1.00000
  Mg6 Mg 0.86657 0.13343 0.25000 1.00000
  Np1 Np 0.43043 0.56957 0.82542 1.00000
  Np2 Np 0.56957 0.43043 0.32542 1.00000
  Np3 Np 0.43043 0.56957 0.67458 1.00000
  Np4 Np 0.56957 0.43043 0.17458 1.00000
  Np5 Np 0.86133 0.13867 0.75000 1.00000
  Np6 Np 0.13867 0.86133 0.25000 1.00000
  Pb1 Pb 0.85499 0.14501 0.39730 1.00000
  Pb2 Pb 0.14501 0.85499 0.89730 1.00000
  Pb3 Pb 0.85499 0.14501 0.10270 1.00000
  Pb4 Pb 0.14501 0.85499 0.60270 1.00000
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