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Ce2NdNiN4

Alexandria ALEX

Alex-ID: agm004780554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce2NdNiN4
Alex-ID
agm004780554
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.95
ų
Cell a
3.4947
Å
Cell b
6.0372
Å
Cell c
11.6342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdNiN4
Ce
4.00 · 25.0%
Nd
2.00 · 12.5%
Ni
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-1.2957
eV/atom
Corrected total energy
-129.1996
eV
Raw total energy
-129.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
10.6233
Total magnetisation
2.0145
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Nd2NiN2 CeN2 Ce3N4 Ni

Computed at

2022-07-18 09:54:36.989823

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: agm004780554).

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 agm004780554
data_agm004780554
_cell_length_a     3.49469
_cell_length_b     6.03721
_cell_length_c     11.63417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82380
_cell_volume       234.95383
_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
  Ce1 Ce 0.36864 0.73728 0.55667 1.00000
  Ce2 Ce 0.63136 0.26272 0.05667 1.00000
  Ce3 Ce 0.63136 0.26272 0.44333 1.00000
  Ce4 Ce 0.36864 0.73728 0.94333 1.00000
  Nd1 Nd 0.10587 0.21173 0.75000 1.00000
  Nd2 Nd 0.89413 0.78827 0.25000 1.00000
  Ni1 Ni 0.84304 0.68608 0.75000 1.00000
  Ni2 Ni 0.15696 0.31392 0.25000 1.00000
  N1 N 0.26741 0.53482 0.11998 1.00000
  N2 N 0.73259 0.46518 0.61998 1.00000
  N3 N 0.73259 0.46518 0.88002 1.00000
  N4 N 0.26741 0.53482 0.38002 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44485 0.88970 0.75000 1.00000
  N8 N 0.55515 0.11030 0.25000 1.00000
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