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NdMnAl

Alexandria ALEX

Alex-ID: agm002197232 · Space group: C2/m (#12)

Basic Information

Formula
NdMnAl
Alex-ID
agm002197232
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.91
ų
Cell a
3.8710
Å
Cell b
5.3313
Å
Cell c
6.6879
Å
α angle
106.85
°
β angle
106.82
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnAl
Mn
2.00 · 33.3%
Nd
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-35.9911
eV
Raw total energy
-35.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
5.7884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

Mn24Al5 Nd NdAl

Computed at

2018-06-26 19:44:18

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: agm002197232).

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 agm002197232
data_agm002197232
_cell_length_a     3.87095
_cell_length_b     5.33131
_cell_length_c     6.68794
_cell_angle_alpha  106.84519
_cell_angle_beta   106.81685
_cell_angle_gamma  90.05473
_cell_volume       125.90634
_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
  Mn1 Mn 0.22287 0.90325 0.44602 1.00000
  Mn2 Mn 0.77713 0.09675 0.55398 1.00000
  Nd1 Nd 0.87686 0.69999 0.75340 1.00000
  Nd2 Nd 0.12314 0.30001 0.24660 1.00000
  Al1 Al 0.58500 0.76317 0.16982 1.00000
  Al2 Al 0.41500 0.23683 0.83018 1.00000
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