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Mg2NpGa4

Alexandria ALEX

Alex-ID: agm005969232 · Space group: Immm (#71)

Basic Information

Formula
Mg2NpGa4
Alex-ID
agm005969232
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.39
ų
Cell a
4.5388
Å
Cell b
3.0145
Å
Cell c
10.1928
Å
α angle
98.50
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NpGa4
Mg
2.00 · 28.6%
Np
1.00 · 14.3%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.1487
eV/atom
Corrected total energy
-29.2881
eV
Raw total energy
-29.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.6616
Total magnetisation
4.1848
μB

Additional Information

Prototype ID

AB2C4_2516_spg71

Decomposition

Mg2Ga NpGa3

Computed at

2023-10-13 18:47:08

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: agm005969232).

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 agm005969232
data_agm005969232
_cell_length_a     4.53883
_cell_length_b     3.01447
_cell_length_c     10.19284
_cell_angle_alpha  98.50361
_cell_angle_beta   102.86459
_cell_angle_gamma  90.00000
_cell_volume       134.38618
_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 0.79390 0.79390 0.58780 1.00000
  Mg2 Mg 0.20610 0.20610 0.41220 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64840 0.64840 0.29680 1.00000
  Ga2 Ga 0.35160 0.35160 0.70320 1.00000
  Ga3 Ga 0.07448 0.57448 0.14896 1.00000
  Ga4 Ga 0.92552 0.42552 0.85104 1.00000
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