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NpMnP

Alexandria ALEX

Alex-ID: agm017233833 · Space group: Cmcm (#63)

Basic Information

Formula
NpMnP
Alex-ID
agm017233833
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.93
ų
Cell a
6.2881
Å
Cell b
6.2881
Å
Cell c
3.9408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMnP
Np
2.00 · 33.3%
Mn
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.5841
eV/atom
Corrected total energy
-58.5449
eV
Raw total energy
-58.5449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.9326
Total magnetisation
2.4271
μB

Additional Information

Prototype ID

ABC_7696_spg5

Decomposition

Np2Mn12P7 Np2P

Computed at

2025-04-15 21:08:14

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: agm017233833).

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 agm017233833
data_agm017233833
_cell_length_a     6.28809
_cell_length_b     6.28809
_cell_length_c     3.94078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.64779
_cell_volume       87.92518
_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 0.06369 0.93631 0.75000 1.00000
  Np2 Np 0.93631 0.06369 0.25000 1.00000
  Mn1 Mn 0.73846 0.26154 0.75000 1.00000
  Mn2 Mn 0.26154 0.73846 0.25000 1.00000
  P1 P 0.35353 0.64647 0.75000 1.00000
  P2 P 0.64647 0.35353 0.25000 1.00000
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