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NdMn2Cu3

Alexandria ALEX

Alex-ID: agm002287828 · Space group: P6/mmm (#191)

Basic Information

Formula
NdMn2Cu3
Alex-ID
agm002287828
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
88.86
ų
Cell a
4.2313
Å
Cell b
4.9247
Å
Cell c
4.9247
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2Cu3
Mn
2.00 · 33.3%
Nd
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3962
eV/atom
Formation energy
0.3041
eV/atom
Corrected total energy
-33.7668
eV
Raw total energy
-33.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.5176
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

NdCu5 NdCu2 Mn

Computed at

2018-09-10 22:51:44

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: agm002287828).

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 agm002287828
data_agm002287828
_cell_length_a     4.23131
_cell_length_b     4.92471
_cell_length_c     4.92472
_cell_angle_alpha  120.00889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.86466
_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 0.00000 0.66670 0.33331 1.00000
  Mn2 Mn 0.00000 0.33330 0.66669 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
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