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Nd4MnCr3N8

Alexandria ALEX

Alex-ID: agm050828813 · Space group: R-3m (#166)

Basic Information

Formula
Nd4MnCr3N8
Alex-ID
agm050828813
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.97
ų
Cell a
6.4626
Å
Cell b
6.4626
Å
Cell c
6.4626
Å
α angle
61.90
°
β angle
61.90
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4MnCr3N8
Nd
4.00 · 25.0%
Mn
1.00 · 6.3%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2573
eV/atom
Formation energy
-0.8831
eV/atom
Corrected total energy
-134.8785
eV
Raw total energy
-134.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.4224
Total magnetisation
10.7684
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd2CrN4 Cr2N NdN Mn

Computed at

2024-10-15 06:17:22.946214

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: agm050828813).

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 agm050828813
data_agm050828813
_cell_length_a     6.46265
_cell_length_b     6.46265
_cell_length_c     6.46265
_cell_angle_alpha  61.89899
_cell_angle_beta   61.89899
_cell_angle_gamma  61.89899
_cell_volume       198.97344
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23195 0.23195 0.73418 1.00000
  N2 N 0.23195 0.73418 0.23195 1.00000
  N3 N 0.26654 0.26654 0.26654 1.00000
  N4 N 0.73418 0.23195 0.23195 1.00000
  N5 N 0.26582 0.76805 0.76805 1.00000
  N6 N 0.73346 0.73346 0.73346 1.00000
  N7 N 0.76805 0.26582 0.76805 1.00000
  N8 N 0.76805 0.76805 0.26582 1.00000
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