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HEAS Data Platform · Materials Science Database

Pm2V2N5

Alexandria ALEX

Alex-ID: agm005565484 · Space group: Ima2 (#46)

Basic Information

Formula
Pm2V2N5
Alex-ID
agm005565484
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
234.51
ų
Cell a
5.6721
Å
Cell b
5.4202
Å
Cell c
8.5775
Å
α angle
108.42
°
β angle
109.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2V2N5
Pm
4.00 · 22.2%
V
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.3956
eV/atom
Corrected total energy
-160.1220
eV
Raw total energy
-160.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
4.7981
Total magnetisation
1.1667
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Pm3(VN3)2 VN N2

Computed at

2023-06-03 03:32:51.430111

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: agm005565484).

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 agm005565484
data_agm005565484
_cell_length_a     5.67208
_cell_length_b     5.42016
_cell_length_c     8.57750
_cell_angle_alpha  108.41830
_cell_angle_beta   109.30747
_cell_angle_gamma  90.00000
_cell_volume       234.51084
_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
  Pm1 Pm 0.12883 0.59665 0.21611 1.00000
  Pm2 Pm 0.87117 0.38054 0.78389 1.00000
  Pm3 Pm 0.58728 0.09665 0.21611 1.00000
  Pm4 Pm 0.41272 0.88054 0.78389 1.00000
  V1 V 0.00000 0.98578 0.00000 1.00000
  V2 V 0.50000 0.48578 0.00000 1.00000
  V3 V 0.17196 0.28937 0.50000 1.00000
  V4 V 0.82804 0.78937 0.50000 1.00000
  N1 N 0.24290 0.73542 0.98301 1.00000
  N2 N 0.75710 0.75241 0.01699 1.00000
  N3 N 0.24011 0.23542 0.98301 1.00000
  N4 N 0.75989 0.25241 0.01699 1.00000
  N5 N 0.20242 0.12926 0.29009 1.00000
  N6 N 0.79758 0.83917 0.70991 1.00000
  N7 N 0.58767 0.62926 0.29009 1.00000
  N8 N 0.41233 0.33917 0.70991 1.00000
  N9 N 0.11531 0.62741 0.50000 1.00000
  N10 N 0.88469 0.12741 0.50000 1.00000
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