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NpMoP

Alexandria ALEX

Alex-ID: agm005676928 · Space group: Pnma (#62)

Basic Information

Formula
NpMoP
Alex-ID
agm005676928
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
196.16
ų
Cell a
3.4046
Å
Cell b
7.6892
Å
Cell c
7.4929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMoP
Np
4.00 · 33.3%
Mo
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.6153
eV/atom
Corrected total energy
-124.1110
eV
Raw total energy
-124.1110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
13.6710
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_9119_spg62

Decomposition

Mo3P Np2P MoP

Computed at

2023-06-19 12:13:13.063786

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: agm005676928).

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 agm005676928
data_agm005676928
_cell_length_a     3.40465
_cell_length_b     7.68923
_cell_length_c     7.49286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.15661
_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 0.25000 0.38759 0.51791 1.00000
  Np2 Np 0.75000 0.61241 0.48209 1.00000
  Np3 Np 0.25000 0.11241 0.01791 1.00000
  Np4 Np 0.75000 0.88759 0.98209 1.00000
  Mo1 Mo 0.25000 0.56883 0.12394 1.00000
  Mo2 Mo 0.75000 0.43117 0.87606 1.00000
  Mo3 Mo 0.25000 0.93117 0.62394 1.00000
  Mo4 Mo 0.75000 0.06883 0.37606 1.00000
  P1 P 0.25000 0.64748 0.79002 1.00000
  P2 P 0.75000 0.35252 0.20998 1.00000
  P3 P 0.25000 0.85252 0.29002 1.00000
  P4 P 0.75000 0.14748 0.70998 1.00000
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