Navigation

HEAS Data Platform · Materials Science Database

NdMn2

Alexandria ALEX

Alex-ID: agm002289092 · Space group: P-62m (#189)

Basic Information

Formula
NdMn2
Alex-ID
agm002289092
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
183.99
ų
Cell a
4.2704
Å
Cell b
7.0534
Å
Cell c
7.0534
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2
Mn
6.00 · 66.7%
Nd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4020
eV/atom
Formation energy
0.4020
eV/atom
Corrected total energy
-65.7163
eV
Raw total energy
-65.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3431
Total magnetisation
18.3381
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Mn Nd

Computed at

2019-01-06 02:32:40

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: agm002289092).

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 agm002289092
data_agm002289092
_cell_length_a     4.27040
_cell_length_b     7.05343
_cell_length_c     7.05343
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.99232
_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 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.33333 0.66667 1.00000
  Mn3 Mn 0.50000 0.66667 0.33333 1.00000
  Mn4 Mn 0.50000 0.78083 0.78083 1.00000
  Mn5 Mn 0.50000 0.21917 1.00000 1.00000
  Mn6 Mn 0.50000 1.00000 0.21917 1.00000
  Nd1 Nd 0.00000 0.00000 0.58290 1.00000
  Nd2 Nd 0.00000 0.58290 0.00000 1.00000
  Nd3 Nd 0.00000 0.41710 0.41710 1.00000
Get direct link