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Np(UMn)2

Alexandria ALEX

Alex-ID: agm014366246 · Space group: P-1 (#2)

Basic Information

Formula
Np(UMn)2
Alex-ID
agm014366246
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.10
ų
Cell a
3.6164
Å
Cell b
4.8048
Å
Cell c
5.1413
Å
α angle
86.01
°
β angle
78.21
°
γ angle
71.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(UMn)2
Np
1.00 · 20.0%
U
2.00 · 40.0%
Mn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.1372
eV/atom
Corrected total energy
-53.1703
eV
Raw total energy
-53.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.0951
Total magnetisation
-0.2561
μB

Additional Information

Prototype ID

AB2C2_15_spg69

Decomposition

UMn Np

Computed at

2025-04-16 16:57:39

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: agm014366246).

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 agm014366246
data_agm014366246
_cell_length_a     3.61638
_cell_length_b     4.80481
_cell_length_c     5.14135
_cell_angle_alpha  86.00809
_cell_angle_beta   78.21291
_cell_angle_gamma  71.84912
_cell_volume       83.09890
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.40037 0.35623 0.28897 1.00000
  U2 U 0.59963 0.64377 0.71103 1.00000
  Mn1 Mn 0.22141 0.21951 0.93951 1.00000
  Mn2 Mn 0.77859 0.78049 0.06049 1.00000
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