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NpMn3P2

Alexandria ALEX

Alex-ID: agm034382192 · Space group: C2/m (#12)

Basic Information

Formula
NpMn3P2
Alex-ID
agm034382192
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.14
ų
Cell a
7.9697
Å
Cell b
7.9697
Å
Cell c
9.1436
Å
α angle
73.23
°
β angle
106.77
°
γ angle
153.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn3P2
Np
3.00 · 16.7%
Mn
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.5890
eV/atom
Corrected total energy
-164.4100
eV
Raw total energy
-164.4100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.7155
Total magnetisation
10.9167
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Np2Mn12P7 Np2P

Computed at

2024-12-29 20:53:36

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: agm034382192).

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 agm034382192
data_agm034382192
_cell_length_a     7.96966
_cell_length_b     7.96966
_cell_length_c     9.14364
_cell_angle_alpha  73.23430
_cell_angle_beta   106.76570
_cell_angle_gamma  153.30843
_cell_volume       249.14370
_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 0.15973 0.84027 0.21342 1.00000
  Np2 Np 0.84027 0.15973 0.78658 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.04631 0.95369 0.85407 1.00000
  Mn2 Mn 0.95369 0.04631 0.14593 1.00000
  Mn3 Mn 0.21112 0.78888 0.89877 1.00000
  Mn4 Mn 0.78888 0.21112 0.10123 1.00000
  Mn5 Mn 0.61864 0.38136 0.70401 1.00000
  Mn6 Mn 0.38136 0.61864 0.29599 1.00000
  Mn7 Mn 0.50000 0.50000 0.00000 1.00000
  Mn8 Mn 0.32146 0.67854 0.53440 1.00000
  Mn9 Mn 0.67854 0.32146 0.46560 1.00000
  P1 P 0.19652 0.80348 0.63720 1.00000
  P2 P 0.80348 0.19652 0.36280 1.00000
  P3 P 0.46431 0.53569 0.72224 1.00000
  P4 P 0.53569 0.46431 0.27776 1.00000
  P5 P 0.35818 0.64182 0.03079 1.00000
  P6 P 0.64182 0.35818 0.96921 1.00000
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