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SrThVN3

Alexandria ALEX

Alex-ID: agm005040656 · Space group: P2_1/m (#11)

Basic Information

Formula
SrThVN3
Alex-ID
agm005040656
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.04
ų
Cell a
3.6052
Å
Cell b
7.7094
Å
Cell c
7.6943
Å
α angle
97.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrThVN3
Sr
2.00 · 16.7%
Th
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-1.3244
eV/atom
Corrected total energy
-100.0691
eV
Raw total energy
-100.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
6.2659
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

Th2VN3 Sr2VN3

Computed at

2022-07-09 06:13:34.304435

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: agm005040656).

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 agm005040656
data_agm005040656
_cell_length_a     3.60524
_cell_length_b     7.70937
_cell_length_c     7.69428
_cell_angle_alpha  97.47214
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.04010
_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 0.83461 0.82147 1.00000
  Sr2 Sr 0.25000 0.16539 0.17853 1.00000
  Th1 Th 0.25000 0.63087 0.17805 1.00000
  Th2 Th 0.75000 0.36913 0.82195 1.00000
  V1 V 0.25000 0.09006 0.59022 1.00000
  V2 V 0.75000 0.90994 0.40978 1.00000
  N1 N 0.25000 0.84653 0.48261 1.00000
  N2 N 0.75000 0.86971 0.16856 1.00000
  N3 N 0.75000 0.41904 0.12827 1.00000
  N4 N 0.75000 0.15347 0.51739 1.00000
  N5 N 0.25000 0.58096 0.87173 1.00000
  N6 N 0.25000 0.13029 0.83144 1.00000
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