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Nd2Np3Mn2

Alexandria ALEX

Alex-ID: agm010075772 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Np3Mn2
Alex-ID
agm010075772
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.43
ų
Cell a
5.1676
Å
Cell b
5.1676
Å
Cell c
10.4207
Å
α angle
65.32
°
β angle
65.32
°
γ angle
38.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Np3Mn2
Nd
2.00 · 28.6%
Np
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3661
eV/atom
Formation energy
0.3661
eV/atom
Corrected total energy
-64.1435
eV
Raw total energy
-64.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.1080
Total magnetisation
4.8257
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Nd Np Mn

Computed at

2024-07-10 14:17:42.111818

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: agm010075772).

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 agm010075772
data_agm010075772
_cell_length_a     5.16760
_cell_length_b     5.16760
_cell_length_c     10.42065
_cell_angle_alpha  65.32466
_cell_angle_beta   65.32466
_cell_angle_gamma  38.51631
_cell_volume       155.42617
_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
  Nd1 Nd 0.07369 0.07369 0.62730 1.00000
  Nd2 Nd 0.92631 0.92631 0.37270 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.29728 0.29728 0.18626 1.00000
  Np3 Np 0.70272 0.70272 0.81374 1.00000
  Mn1 Mn 0.34067 0.34067 0.89499 1.00000
  Mn2 Mn 0.65933 0.65933 0.10501 1.00000
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