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Nd12Mn3Al2

Alexandria ALEX

Alex-ID: agm007977802 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd12Mn3Al2
Alex-ID
agm007977802
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
496.64
ų
Cell a
8.6423
Å
Cell b
8.6423
Å
Cell c
8.6423
Å
α angle
110.24
°
β angle
110.24
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Mn3Al2
Nd
12.00 · 70.6%
Mn
3.00 · 17.6%
Al
2.00 · 11.8%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-91.6637
eV
Raw total energy
-91.6637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.1391
Total magnetisation
6.3405
μB

Additional Information

Prototype ID

A2B3C12_34_spg139

Decomposition

Mn24Al5 Nd NdAl

Computed at

2024-05-28 06:05:15.246096

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: agm007977802).

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 agm007977802
data_agm007977802
_cell_length_a     8.64233
_cell_length_b     8.64233
_cell_length_c     8.64233
_cell_angle_alpha  110.23716
_cell_angle_beta   110.23716
_cell_angle_gamma  107.94996
_cell_volume       496.64076
_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 0.30334 0.30334 0.60668 1.00000
  Nd2 Nd 0.69666 0.69666 0.39332 1.00000
  Nd3 Nd 0.30334 0.69666 0.00000 1.00000
  Nd4 Nd 0.69666 0.30334 0.00000 1.00000
  Nd5 Nd 0.05336 0.80238 0.25099 1.00000
  Nd6 Nd 0.94664 0.19762 0.74901 1.00000
  Nd7 Nd 0.55139 0.80238 0.74901 1.00000
  Nd8 Nd 0.80238 0.55139 0.74901 1.00000
  Nd9 Nd 0.44861 0.19762 0.25099 1.00000
  Nd10 Nd 0.19762 0.44861 0.25099 1.00000
  Nd11 Nd 0.80238 0.05336 0.25099 1.00000
  Nd12 Nd 0.19762 0.94664 0.74901 1.00000
  Mn1 Mn 0.62394 0.62394 0.00000 1.00000
  Mn2 Mn 0.37606 0.37606 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
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