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Mg2Np3Sn2

Alexandria ALEX

Alex-ID: agm009998652 · Space group: Immm (#71)

Basic Information

Formula
Mg2Np3Sn2
Alex-ID
agm009998652
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.44
ų
Cell a
11.1537
Å
Cell b
11.1537
Å
Cell c
11.1537
Å
α angle
163.80
°
β angle
154.03
°
γ angle
30.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Np3Sn2
Mg
2.00 · 28.6%
Np
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2832
eV/atom
Formation energy
0.1607
eV/atom
Corrected total energy
-48.8921
eV
Raw total energy
-48.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
19.7028
Total magnetisation
-13.5850
μB

Additional Information

Prototype ID

A2B2C3_197_spg10

Decomposition

Np2Sn Np Mg2Sn

Computed at

2024-06-24 11:25:36.824382

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: agm009998652).

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 agm009998652
data_agm009998652
_cell_length_a     11.15367
_cell_length_b     11.15367
_cell_length_c     11.15367
_cell_angle_alpha  163.80065
_cell_angle_beta   154.02749
_cell_angle_gamma  30.76179
_cell_volume       169.43657
_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 0.43172 0.93172 0.50000 1.00000
  Mg2 Mg 0.56828 0.06828 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.28889 0.28889 0.00000 1.00000
  Np3 Np 0.71111 0.71111 0.00000 1.00000
  Sn1 Sn 0.86029 0.86029 0.00000 1.00000
  Sn2 Sn 0.13971 0.13971 0.00000 1.00000
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