Navigation

HEAS Data Platform · Materials Science Database

Mg2NpIr

Alexandria ALEX

Alex-ID: agm002285232 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2NpIr
Alex-ID
agm002285232
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.05
ų
Cell a
3.7819
Å
Cell b
5.2483
Å
Cell c
9.0744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NpIr
Np
2.00 · 25.0%
Mg
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-51.0355
eV
Raw total energy
-51.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
14.6320
Total magnetisation
7.6796
μB

Additional Information

Prototype ID

ABC2_199_spg11

Decomposition

NpIr Mg3Ir Np

Computed at

2018-09-26 02:28:44

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: agm002285232).

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 agm002285232
data_agm002285232
_cell_length_a     3.78195
_cell_length_b     5.24830
_cell_length_c     9.07438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.08960
_cell_volume       168.05119
_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
  Np1 Np 0.55808 0.11673 0.25000 1.00000
  Np2 Np 0.44192 0.88327 0.75000 1.00000
  Mg1 Mg 0.85202 0.70402 0.45260 1.00000
  Mg2 Mg 0.14798 0.29598 0.54740 1.00000
  Mg3 Mg 0.14798 0.29598 0.95260 1.00000
  Mg4 Mg 0.85202 0.70402 0.04740 1.00000
  Ir1 Ir 0.26317 0.52585 0.25000 1.00000
  Ir2 Ir 0.73683 0.47415 0.75000 1.00000
Get direct link