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Mg5(NpSc)2

Alexandria ALEX

Alex-ID: agm010055033 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg5(NpSc)2
Alex-ID
agm010055033
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.93
ų
Cell a
6.2288
Å
Cell b
6.2288
Å
Cell c
10.4143
Å
α angle
70.66
°
β angle
70.66
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(NpSc)2
Mg
5.00 · 55.6%
Np
2.00 · 22.2%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.1559
eV/atom
Corrected total energy
-45.1143
eV
Raw total energy
-45.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.0552
Total magnetisation
6.3800
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Mg3Sc Np MgSc

Computed at

2024-03-06 19:16:18.967390

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: agm010055033).

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 agm010055033
data_agm010055033
_cell_length_a     6.22876
_cell_length_b     6.22876
_cell_length_c     10.41430
_cell_angle_alpha  70.66215
_cell_angle_beta   70.66215
_cell_angle_gamma  33.44154
_cell_volume       208.93249
_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 0.32509 0.32509 0.55833 1.00000
  Mg2 Mg 0.67491 0.67491 0.44167 1.00000
  Mg3 Mg 0.65637 0.65637 0.77150 1.00000
  Mg4 Mg 0.34363 0.34363 0.22850 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.69852 0.69852 0.07734 1.00000
  Np2 Np 0.30148 0.30148 0.92266 1.00000
  Sc1 Sc 0.01518 0.01518 0.32912 1.00000
  Sc2 Sc 0.98482 0.98482 0.67088 1.00000
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