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Nd2Sm3N4

Alexandria ALEX

Alex-ID: agm005690435 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3N4
Alex-ID
agm005690435
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.19
ų
Cell a
3.6052
Å
Cell b
6.2892
Å
Cell c
8.1502
Å
α angle
75.54
°
β angle
77.22
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3N4
Nd
2.00 · 22.2%
Sm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.4455
eV/atom
Corrected total energy
-68.5345
eV
Raw total energy
-68.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.8586
Total magnetisation
0.4456
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Nd6N5 Nd SmN

Computed at

2023-06-27 19:08:40.421792

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: agm005690435).

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 agm005690435
data_agm005690435
_cell_length_a     3.60525
_cell_length_b     6.28923
_cell_length_c     8.15017
_cell_angle_alpha  75.53732
_cell_angle_beta   77.22186
_cell_angle_gamma  73.34424
_cell_volume       169.19142
_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 0.60592 0.17337 0.61478 1.00000
  Nd2 Nd 0.39408 0.82663 0.38522 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.20653 0.40123 0.18570 1.00000
  Sm3 Sm 0.79347 0.59877 0.81430 1.00000
  N1 N 0.80198 0.09536 0.30068 1.00000
  N2 N 0.19802 0.90464 0.69932 1.00000
  N3 N 0.39488 0.30422 0.90602 1.00000
  N4 N 0.60512 0.69578 0.09398 1.00000
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