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Sm2VCrN5

Alexandria ALEX

Alex-ID: agm005164111 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm2VCrN5
Alex-ID
agm005164111
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
223.16
ų
Cell a
3.2754
Å
Cell b
7.0261
Å
Cell c
9.9714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2VCrN5
Sm
4.00 · 22.2%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-1.2301
eV/atom
Corrected total energy
-158.0438
eV
Raw total energy
-158.0438
eV

Electronic Structure

Indirect band gap
0.0655
eV
Direct band gap
0.0779
eV
DOS at Fermi level
2.4194
Total magnetisation
3.8813
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Sm2CrN4 VN

Computed at

2023-01-17 00:39:18.531546

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: agm005164111).

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 agm005164111
data_agm005164111
_cell_length_a     3.27545
_cell_length_b     7.02607
_cell_length_c     9.97143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47920
_cell_volume       223.15685
_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 0.86469 0.72937 0.81521 1.00000
  Sm2 Sm 0.11712 0.23423 0.67671 1.00000
  Sm3 Sm 0.13531 0.27063 0.31521 1.00000
  Sm4 Sm 0.88288 0.76577 0.17671 1.00000
  V1 V 0.55997 0.11993 0.94386 1.00000
  V2 V 0.44003 0.88007 0.44386 1.00000
  Cr1 Cr 0.78785 0.57569 0.53237 1.00000
  Cr2 Cr 0.21215 0.42431 0.03237 1.00000
  N1 N 0.34535 0.69069 0.00683 1.00000
  N2 N 0.68481 0.36961 0.88175 1.00000
  N3 N 0.49781 0.99562 0.78934 1.00000
  N4 N 0.29311 0.58622 0.64713 1.00000
  N5 N 0.95603 0.91205 0.53078 1.00000
  N6 N 0.65465 0.30931 0.50683 1.00000
  N7 N 0.31519 0.63039 0.38175 1.00000
  N8 N 0.50219 0.00438 0.28934 1.00000
  N9 N 0.70689 0.41378 0.14713 1.00000
  N10 N 0.04397 0.08795 0.03078 1.00000
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