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Np2MnRh3

Alexandria ALEX

Alex-ID: agm031305145 · Space group: R-3m (#166)

Basic Information

Formula
Np2MnRh3
Alex-ID
agm031305145
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.54
ų
Cell a
5.0596
Å
Cell b
5.0596
Å
Cell c
5.0596
Å
α angle
66.03
°
β angle
66.03
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnRh3
Np
2.00 · 33.3%
Mn
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-58.6861
eV
Raw total energy
-58.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9262
Total magnetisation
9.8234
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

NpMnRh2 NpRh

Computed at

2025-04-14 03:43:50

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: agm031305145).

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 agm031305145
data_agm031305145
_cell_length_a     5.05958
_cell_length_b     5.05958
_cell_length_c     5.05958
_cell_angle_alpha  66.03266
_cell_angle_beta   66.03266
_cell_angle_gamma  66.03266
_cell_volume       103.53847
_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 0.38173 0.38173 0.38173 1.00000
  Np2 Np 0.61827 0.61827 0.61827 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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