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Mg3Np3Rh2

Alexandria ALEX

Alex-ID: agm009354536 · Space group: P2_1/m (#11)

Basic Information

Formula
Mg3Np3Rh2
Alex-ID
agm009354536
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.61
ų
Cell a
13.1043
Å
Cell b
4.6230
Å
Cell c
5.7420
Å
α angle
68.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Np3Rh2
Mg
6.00 · 37.5%
Np
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3322
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-116.1655
eV
Raw total energy
-116.1655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.0488
Total magnetisation
15.0903
μB

Additional Information

Prototype ID

A2B3C3_78_spg63

Decomposition

Mg5NpRh6 Mg5Rh2 Np

Computed at

2024-03-17 11:12:33.889081

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: agm009354536).

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 agm009354536
data_agm009354536
_cell_length_a     13.10428
_cell_length_b     4.62295
_cell_length_c     5.74195
_cell_angle_alpha  68.93941
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.61401
_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 0.47369 0.14909 0.18833 1.00000
  Mg2 Mg 0.97369 0.85091 0.81167 1.00000
  Mg3 Mg 0.02631 0.14909 0.18833 1.00000
  Mg4 Mg 0.52631 0.85091 0.81167 1.00000
  Mg5 Mg 0.75000 0.83491 0.86678 1.00000
  Mg6 Mg 0.25000 0.16509 0.13322 1.00000
  Np1 Np 0.62643 0.53865 0.40237 1.00000
  Np2 Np 0.12643 0.46135 0.59763 1.00000
  Np3 Np 0.87357 0.53865 0.40237 1.00000
  Np4 Np 0.37357 0.46135 0.59763 1.00000
  Np5 Np 0.75000 0.21135 0.29897 1.00000
  Np6 Np 0.25000 0.78865 0.70103 1.00000
  Rh1 Rh 0.13964 0.67721 0.11966 1.00000
  Rh2 Rh 0.63964 0.32279 0.88034 1.00000
  Rh3 Rh 0.36036 0.67721 0.11966 1.00000
  Rh4 Rh 0.86036 0.32279 0.88034 1.00000
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