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Nd2SnMoN5

Alexandria ALEX

Alex-ID: agm005155653 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2SnMoN5
Alex-ID
agm005155653
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
249.89
ų
Cell a
3.4238
Å
Cell b
7.2184
Å
Cell c
10.4078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SnMoN5
Nd
4.00 · 22.2%
Sn
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.8110
eV/atom
Corrected total energy
-142.8804
eV
Raw total energy
-142.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
4.0368
Total magnetisation
1.7069
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

SnN NdMoN3 NdN

Computed at

2023-01-16 20:17:11.343778

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: agm005155653).

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 agm005155653
data_agm005155653
_cell_length_a     3.42384
_cell_length_b     7.21838
_cell_length_c     10.40777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.71907
_cell_volume       249.88524
_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 0.85526 0.71052 0.79218 1.00000
  Nd2 Nd 0.11001 0.22002 0.69327 1.00000
  Nd3 Nd 0.14474 0.28948 0.29218 1.00000
  Nd4 Nd 0.88999 0.77998 0.19327 1.00000
  Sn1 Sn 0.78152 0.56304 0.50871 1.00000
  Sn2 Sn 0.21848 0.43696 0.00871 1.00000
  Mo1 Mo 0.51934 0.03867 0.96092 1.00000
  Mo2 Mo 0.48066 0.96133 0.46092 1.00000
  N1 N 0.37558 0.75116 0.00640 1.00000
  N2 N 0.68143 0.36286 0.87933 1.00000
  N3 N 0.49133 0.98266 0.78553 1.00000
  N4 N 0.28193 0.56386 0.65461 1.00000
  N5 N 0.95436 0.90872 0.54302 1.00000
  N6 N 0.62442 0.24884 0.50640 1.00000
  N7 N 0.31857 0.63714 0.37933 1.00000
  N8 N 0.50867 0.01734 0.28553 1.00000
  N9 N 0.71807 0.43614 0.15461 1.00000
  N10 N 0.04564 0.09128 0.04302 1.00000
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