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SmMn2VN4

Alexandria ALEX

Alex-ID: agm014640677 · Space group: Imma (#74)

Basic Information

Formula
SmMn2VN4
Alex-ID
agm014640677
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
172.08
ų
Cell a
6.2398
Å
Cell b
6.2398
Å
Cell c
6.2398
Å
α angle
120.64
°
β angle
119.10
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn2VN4
Sm
2.00 · 12.5%
Mn
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-0.7156
eV/atom
Corrected total energy
-139.4314
eV
Raw total energy
-139.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.2680
Total magnetisation
16.2438
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Mn2N Sm3(VN3)2 MnN VN

Computed at

2024-08-14 15:05:59.863540

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: agm014640677).

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 agm014640677
data_agm014640677
_cell_length_a     6.23979
_cell_length_b     6.23979
_cell_length_c     6.23979
_cell_angle_alpha  120.64031
_cell_angle_beta   119.10274
_cell_angle_gamma  90.22781
_cell_volume       172.08213
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.21238 0.22990 0.98248 1.00000
  N2 N 0.74742 0.22990 0.51752 1.00000
  N3 N 0.25258 0.77010 0.48248 1.00000
  N4 N 0.78762 0.77010 0.01752 1.00000
  N5 N 0.24695 0.78357 0.03662 1.00000
  N6 N 0.24695 0.21032 0.46338 1.00000
  N7 N 0.75305 0.78968 0.53662 1.00000
  N8 N 0.75305 0.21643 0.96338 1.00000
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