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Np(MnGe)6

Alexandria ALEX

Alex-ID: agm006089583 · Space group: Immm (#71)

Basic Information

Formula
Np(MnGe)6
Alex-ID
agm006089583
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.30
ų
Cell a
5.1653
Å
Cell b
6.5768
Å
Cell c
6.5768
Å
α angle
76.98
°
β angle
66.88
°
γ angle
66.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(MnGe)6
Np
1.00 · 7.7%
Mn
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-97.9642
eV
Raw total energy
-97.9642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
13.1716
Total magnetisation
14.7538
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

Np(MnGe)6

Computed at

2023-08-07 18:57:21.738784

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: agm006089583).

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 agm006089583
data_agm006089583
_cell_length_a     5.16527
_cell_length_b     6.57678
_cell_length_c     6.57678
_cell_angle_alpha  76.98074
_cell_angle_beta   66.87802
_cell_angle_gamma  66.87802
_cell_volume       188.29797
_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 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  Mn5 Mn 0.50000 0.74692 0.25308 1.00000
  Mn6 Mn 0.50000 0.25308 0.74692 1.00000
  Ge1 Ge 0.33545 0.66455 0.66455 1.00000
  Ge2 Ge 0.66455 0.33545 0.33545 1.00000
  Ge3 Ge 0.00000 0.34548 0.65452 1.00000
  Ge4 Ge 1.00000 0.65452 0.34548 1.00000
  Ge5 Ge 0.33516 0.16484 0.16484 1.00000
  Ge6 Ge 0.66484 0.83516 0.83516 1.00000
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