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SrCe2VN5

Alexandria ALEX

Alex-ID: agm063391636 · Space group: I4/mcm (#140)

Basic Information

Formula
SrCe2VN5
Alex-ID
agm063391636
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
256.37
ų
Cell a
7.3675
Å
Cell b
7.3675
Å
Cell c
7.3675
Å
α angle
125.35
°
β angle
125.35
°
γ angle
80.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2VN5
Sr
2.00 · 11.1%
Ce
4.00 · 22.2%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.4412
eV/atom
Corrected total energy
-150.8183
eV
Raw total energy
-150.8183
eV

Electronic Structure

Indirect band gap
0.2334
eV
Direct band gap
0.2334
eV
DOS at Fermi level
-0.9898
Total magnetisation
-0.3211
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ce3(VN3)2 Ce3N4 CeN2 Sr2VN3

Computed at

2024-09-14 04:30:33.302228

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: agm063391636).

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 agm063391636
data_agm063391636
_cell_length_a     7.36751
_cell_length_b     7.36751
_cell_length_c     7.36751
_cell_angle_alpha  125.35286
_cell_angle_beta   125.35286
_cell_angle_gamma  80.95440
_cell_volume       256.37099
_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
  Sr1 Sr 0.75000 0.75000 0.00000 1.00000
  Sr2 Sr 0.25000 0.25000 0.00000 1.00000
  Ce1 Ce 0.31828 0.81828 0.13655 1.00000
  Ce2 Ce 0.81828 0.68172 0.50000 1.00000
  Ce3 Ce 0.18172 0.31828 0.50000 1.00000
  Ce4 Ce 0.68172 0.18172 0.86345 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
  N1 N 0.78628 0.00034 0.50000 1.00000
  N2 N 0.49966 0.71372 0.50000 1.00000
  N3 N 0.21372 0.99966 0.50000 1.00000
  N4 N 0.99966 0.49966 0.78594 1.00000
  N5 N 0.71372 0.21372 0.21406 1.00000
  N6 N 0.00034 0.50034 0.21406 1.00000
  N7 N 0.28628 0.78628 0.78594 1.00000
  N8 N 0.50034 0.28628 0.50000 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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