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NdMn6AlGe5

Alexandria ALEX

Alex-ID: agm022158181 · Space group: P-6m2 (#187)

Basic Information

Formula
NdMn6AlGe5
Alex-ID
agm022158181
Elements
4
Sites
13
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
192.43
ų
Cell a
5.1805
Å
Cell b
5.1805
Å
Cell c
8.2795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn6AlGe5
Nd
1.00 · 7.7%
Mn
6.00 · 46.2%
Al
1.00 · 7.7%
Ge
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-90.1105
eV
Raw total energy
-90.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.3264
Total magnetisation
11.2407
μB

Additional Information

Prototype ID

ABC5D6_36_spg187

Decomposition

MnAl Nd3Ge5 Mn2Al Nd(MnGe)6

Computed at

2024-09-13 11:18:44.272396

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: agm022158181).

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 agm022158181
data_agm022158181
_cell_length_a     5.18048
_cell_length_b     5.18048
_cell_length_c     8.27945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.42960
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00072 0.50036 0.74892 1.00000
  Mn2 Mn 0.49964 0.99928 0.74892 1.00000
  Mn3 Mn 0.49964 0.50036 0.74892 1.00000
  Mn4 Mn 0.00072 0.50036 0.25108 1.00000
  Mn5 Mn 0.49964 0.99928 0.25108 1.00000
  Mn6 Mn 0.49964 0.50036 0.25108 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Ge3 Ge 0.00000 0.00000 0.84688 1.00000
  Ge4 Ge 0.00000 0.00000 0.15312 1.00000
  Ge5 Ge 0.33333 0.66667 0.00000 1.00000
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