Navigation

HEAS Data Platform · Materials Science Database

Nd2Mn2N5

Alexandria ALEX

Alex-ID: agm009779329 · Space group: Ima2 (#46)

Basic Information

Formula
Nd2Mn2N5
Alex-ID
agm009779329
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
232.96
ų
Cell a
8.4728
Å
Cell b
8.4728
Å
Cell c
8.4728
Å
α angle
142.47
°
β angle
140.69
°
γ angle
55.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mn2N5
Nd
4.00 · 22.2%
Mn
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.9298
eV/atom
Corrected total energy
-152.0293
eV
Raw total energy
-152.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
6.8646
Total magnetisation
8.5632
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Nd2MnN4 MnN

Computed at

2024-04-07 18:57:45

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: agm009779329).

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 agm009779329
data_agm009779329
_cell_length_a     8.47275
_cell_length_b     8.47275
_cell_length_c     8.47275
_cell_angle_alpha  142.47258
_cell_angle_beta   140.69468
_cell_angle_gamma  55.46961
_cell_volume       232.96219
_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 0.87942 0.40069 0.49849 1.00000
  Nd2 Nd 0.12058 0.61907 0.52127 1.00000
  Nd3 Nd 0.40220 0.90069 0.52127 1.00000
  Nd4 Nd 0.59780 0.11907 0.49849 1.00000
  Mn1 Mn 0.00000 0.01195 0.01195 1.00000
  Mn2 Mn 0.50000 0.51195 0.01195 1.00000
  Mn3 Mn 0.82008 0.71298 0.03306 1.00000
  Mn4 Mn 0.17992 0.21298 0.89290 1.00000
  N1 N 0.75851 0.26261 0.00049 1.00000
  N2 N 0.24149 0.24198 0.50411 1.00000
  N3 N 0.76213 0.76261 0.50411 1.00000
  N4 N 0.23787 0.74198 0.00049 1.00000
  N5 N 0.79151 0.86023 0.94597 1.00000
  N6 N 0.20849 0.15446 0.06872 1.00000
  N7 N 0.41426 0.36023 0.06872 1.00000
  N8 N 0.58574 0.65446 0.94597 1.00000
  N9 N 0.91739 0.40000 0.81740 1.00000
  N10 N 0.08261 0.90000 0.48261 1.00000
Get direct link