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PaMn2(VN2)3

Alexandria ALEX

Alex-ID: agm033894890 · Space group: C2/m (#12)

Basic Information

Formula
PaMn2(VN2)3
Alex-ID
agm033894890
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.46
ų
Cell a
6.8248
Å
Cell b
6.8248
Å
Cell c
6.2899
Å
α angle
76.15
°
β angle
76.15
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMn2(VN2)3
Pa
1.00 · 8.3%
Mn
2.00 · 16.7%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
-0.9636
eV/atom
Corrected total energy
-114.4719
eV
Raw total energy
-114.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.7500
Total magnetisation
7.8532
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Mn2N MnN Pa7MnN12 VN

Computed at

2024-10-15 04:48:29.261217

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: agm033894890).

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 agm033894890
data_agm033894890
_cell_length_a     6.82482
_cell_length_b     6.82482
_cell_length_c     6.28987
_cell_angle_alpha  76.14742
_cell_angle_beta   76.14742
_cell_angle_gamma  25.76722
_cell_volume       123.45796
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.17107 0.17107 0.63358 1.00000
  Mn2 Mn 0.82893 0.82893 0.36642 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.17960 0.17960 0.16769 1.00000
  V3 V 0.82040 0.82040 0.83231 1.00000
  N1 N 0.67246 0.67246 0.92390 1.00000
  N2 N 0.33361 0.33361 0.60347 1.00000
  N3 N 0.32754 0.32754 0.07610 1.00000
  N4 N 0.99868 0.99868 0.28004 1.00000
  N5 N 0.00132 0.00132 0.71996 1.00000
  N6 N 0.66639 0.66639 0.39653 1.00000
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