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Nd(MnAl2)4

Alexandria ALEX

Alex-ID: agm003672422 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(MnAl2)4
Alex-ID
agm003672422
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.30
ų
Cell a
4.9523
Å
Cell b
6.7354
Å
Cell c
6.7354
Å
α angle
82.23
°
β angle
68.43
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(MnAl2)4
Nd
1.00 · 7.7%
Mn
4.00 · 30.8%
Al
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3071
eV/atom
Corrected total energy
-75.4079
eV
Raw total energy
-75.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8357
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

MnAl NdAl2 Mn4Al11

Computed at

2022-04-20 20:33:45.767813

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: agm003672422).

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 agm003672422
data_agm003672422
_cell_length_a     4.95234
_cell_length_b     6.73538
_cell_length_c     6.73538
_cell_angle_alpha  82.23233
_cell_angle_beta   68.43007
_cell_angle_gamma  68.43007
_cell_volume       194.30000
_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 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.34362 0.65638 1.00000
  Al2 Al 0.00000 0.65638 0.34362 1.00000
  Al3 Al 0.34362 0.65638 0.65638 1.00000
  Al4 Al 0.65638 0.34362 0.34362 1.00000
  Al5 Al 0.50000 0.77880 0.22120 1.00000
  Al6 Al 0.50000 0.22120 0.77880 1.00000
  Al7 Al 0.27880 0.22120 0.22120 1.00000
  Al8 Al 0.72120 0.77880 0.77880 1.00000
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