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Nd2MnNi3

Alexandria ALEX

Alex-ID: agm032505709 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd2MnNi3
Alex-ID
agm032505709
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.96
ų
Cell a
5.3597
Å
Cell b
5.3597
Å
Cell c
8.2791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MnNi3
Nd
4.00 · 33.3%
Mn
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-74.2732
eV
Raw total energy
-74.2732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
8.4472
Total magnetisation
7.4004
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Nd3Ni4 Nd15Ni32 Mn

Computed at

2025-04-14 03:43:58

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: agm032505709).

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 agm032505709
data_agm032505709
_cell_length_a     5.35968
_cell_length_b     5.35968
_cell_length_c     8.27906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.96300
_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 0.66667 0.33333 0.44010 1.00000
  Nd2 Nd 0.33333 0.66667 0.55990 1.00000
  Nd3 Nd 0.33333 0.66667 0.94010 1.00000
  Nd4 Nd 0.66667 0.33333 0.05990 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16459 0.32918 0.25000 1.00000
  Ni2 Ni 0.32918 0.16459 0.75000 1.00000
  Ni3 Ni 0.83541 0.67082 0.75000 1.00000
  Ni4 Ni 0.16459 0.83541 0.25000 1.00000
  Ni5 Ni 0.83541 0.16459 0.75000 1.00000
  Ni6 Ni 0.67082 0.83541 0.25000 1.00000
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