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MgNp2Ga3

Alexandria ALEX

Alex-ID: agm012629293 · Space group: P2_1/m (#11)

Basic Information

Formula
MgNp2Ga3
Alex-ID
agm012629293
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.40
ų
Cell a
3.7882
Å
Cell b
6.1546
Å
Cell c
9.8065
Å
α angle
87.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp2Ga3
Mg
2.00 · 16.7%
Np
4.00 · 33.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-74.1536
eV
Raw total energy
-74.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.5026
Total magnetisation
4.0925
μB

Additional Information

Prototype ID

AB2C3_858_spg11

Decomposition

Np2Ga Mg2Ga NpGa3

Computed at

2024-06-24 11:25:41.520492

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: agm012629293).

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 agm012629293
data_agm012629293
_cell_length_a     3.78819
_cell_length_b     6.15462
_cell_length_c     9.80646
_cell_angle_alpha  87.36907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.39545
_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 0.25000 0.34727 0.24190 1.00000
  Mg2 Mg 0.75000 0.65273 0.75810 1.00000
  Np1 Np 0.25000 0.92805 0.94264 1.00000
  Np2 Np 0.25000 0.41382 0.56006 1.00000
  Np3 Np 0.75000 0.07195 0.05736 1.00000
  Np4 Np 0.75000 0.58618 0.43994 1.00000
  Ga1 Ga 0.25000 0.83757 0.24902 1.00000
  Ga2 Ga 0.25000 0.90925 0.59157 1.00000
  Ga3 Ga 0.75000 0.16243 0.75098 1.00000
  Ga4 Ga 0.75000 0.09075 0.40843 1.00000
  Ga5 Ga 0.75000 0.58897 0.08261 1.00000
  Ga6 Ga 0.25000 0.41103 0.91739 1.00000
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