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SmDy2VN4

Alexandria ALEX

Alex-ID: agm004784445 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmDy2VN4
Alex-ID
agm004784445
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.86
ų
Cell a
3.3753
Å
Cell b
6.0723
Å
Cell c
11.7765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2VN4
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-1.5404
eV/atom
Corrected total energy
-134.3649
eV
Raw total energy
-134.3649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.5126
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

SmN DyN VN

Computed at

2022-07-18 13:25:00.242611

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: agm004784445).

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 agm004784445
data_agm004784445
_cell_length_a     3.37533
_cell_length_b     6.07233
_cell_length_c     11.77648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.13651
_cell_volume       231.86261
_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 0.08617 0.17234 0.75000 1.00000
  Sm2 Sm 0.91383 0.82766 0.25000 1.00000
  Dy1 Dy 0.37022 0.74044 0.54248 1.00000
  Dy2 Dy 0.62978 0.25956 0.04248 1.00000
  Dy3 Dy 0.62978 0.25956 0.45752 1.00000
  Dy4 Dy 0.37022 0.74044 0.95752 1.00000
  V1 V 0.82622 0.65245 0.75000 1.00000
  V2 V 0.17378 0.34755 0.25000 1.00000
  N1 N 0.26528 0.53056 0.12641 1.00000
  N2 N 0.73472 0.46944 0.62641 1.00000
  N3 N 0.73472 0.46944 0.87359 1.00000
  N4 N 0.26528 0.53056 0.37359 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42627 0.85254 0.75000 1.00000
  N8 N 0.57373 0.14746 0.25000 1.00000
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