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Np2(MnCr)3

Alexandria ALEX

Alex-ID: agm008931258 · Space group: Immm (#71)

Basic Information

Formula
Np2(MnCr)3
Alex-ID
agm008931258
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.28
ų
Cell a
8.9950
Å
Cell b
8.9950
Å
Cell c
8.9950
Å
α angle
161.63
°
β angle
152.10
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2(MnCr)3
Np
2.00 · 25.0%
Mn
3.00 · 37.5%
Cr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-80.4668
eV
Raw total energy
-80.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.6080
Total magnetisation
1.3569
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

MnCr15 Np Mn

Computed at

2024-05-28 22:49:25.011798

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: agm008931258).

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 agm008931258
data_agm008931258
_cell_length_a     8.99499
_cell_length_b     8.99499
_cell_length_c     8.99499
_cell_angle_alpha  161.62602
_cell_angle_beta   152.09588
_cell_angle_gamma  33.61760
_cell_volume       107.27575
_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 0.25136 0.75136 0.50000 1.00000
  Np2 Np 0.74864 0.24864 0.50000 1.00000
  Mn1 Mn 0.11038 0.11038 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.88962 0.88962 0.00000 1.00000
  Cr1 Cr 0.61289 0.61289 0.00000 1.00000
  Cr2 Cr 0.38711 0.38711 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
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