Navigation

HEAS Data Platform · Materials Science Database

NpMnAu11

Alexandria ALEX

Alex-ID: agm005703266 · Space group: C2/m (#12)

Basic Information

Formula
NpMnAu11
Alex-ID
agm005703266
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.66
ų
Cell a
5.5986
Å
Cell b
7.3349
Å
Cell c
7.2427
Å
α angle
81.34
°
β angle
67.26
°
γ angle
67.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMnAu11
Np
1.00 · 7.7%
Mn
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-58.6622
eV
Raw total energy
-58.6622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
10.3943
Total magnetisation
8.4742
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NpAu4 MnAu4 Au

Computed at

2023-06-29 15:50:34.611372

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: agm005703266).

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 agm005703266
data_agm005703266
_cell_length_a     5.59862
_cell_length_b     7.33485
_cell_length_c     7.24267
_cell_angle_alpha  81.34388
_cell_angle_beta   67.26296
_cell_angle_gamma  67.08287
_cell_volume       252.65629
_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 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29554 0.21620 0.21092 1.00000
  Au2 Au 0.70446 0.78380 0.78908 1.00000
  Au3 Au 0.49354 0.78380 0.21092 1.00000
  Au4 Au 0.50646 0.21620 0.78908 1.00000
  Au5 Au 0.35804 0.65137 0.66365 1.00000
  Au6 Au 0.64196 0.34863 0.33635 1.00000
  Au7 Au 0.97831 0.34863 0.66365 1.00000
  Au8 Au 0.02169 0.65137 0.33635 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
Get direct link