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Np5(MnSn)2

Alexandria ALEX

Alex-ID: agm009727602 · Space group: P2_1/c (#14)

Basic Information

Formula
Np5(MnSn)2
Alex-ID
agm009727602
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
357.01
ų
Cell a
11.5977
Å
Cell b
5.3514
Å
Cell c
5.7551
Å
α angle
91.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(MnSn)2
Np
10.00 · 55.6%
Mn
4.00 · 22.2%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3022
eV/atom
Formation energy
0.2378
eV/atom
Corrected total energy
-177.8161
eV
Raw total energy
-177.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
40.9246
Total magnetisation
-1.7758
μB

Additional Information

Prototype ID

A2B2C5_1027_spg14

Decomposition

Np2Sn Np Mn

Computed at

2024-03-30 09:13:39

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: agm009727602).

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 agm009727602
data_agm009727602
_cell_length_a     11.59767
_cell_length_b     5.35136
_cell_length_c     5.75507
_cell_angle_alpha  91.73926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.01371
_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 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.82604 0.29265 0.82062 1.00000
  Np4 Np 0.20660 0.30023 0.34428 1.00000
  Np5 Np 0.29340 0.30023 0.84428 1.00000
  Np6 Np 0.67396 0.29265 0.32062 1.00000
  Np7 Np 0.17396 0.70735 0.17938 1.00000
  Np8 Np 0.79340 0.69977 0.65572 1.00000
  Np9 Np 0.70660 0.69977 0.15572 1.00000
  Np10 Np 0.32604 0.70735 0.67938 1.00000
  Mn1 Mn 0.57518 0.52703 0.85400 1.00000
  Mn2 Mn 0.42482 0.47297 0.14600 1.00000
  Mn3 Mn 0.07518 0.47297 0.64600 1.00000
  Mn4 Mn 0.92482 0.52703 0.35400 1.00000
  Sn1 Sn 0.92618 0.02773 0.27863 1.00000
  Sn2 Sn 0.57382 0.02773 0.77863 1.00000
  Sn3 Sn 0.07382 0.97227 0.72137 1.00000
  Sn4 Sn 0.42618 0.97227 0.22137 1.00000
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