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Mn9VN9

Alexandria ALEX

Alex-ID: agm008322261 · Space group: P-1 (#2)

Basic Information

Formula
Mn9VN9
Alex-ID
agm008322261
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.17
ų
Cell a
5.0082
Å
Cell b
5.7834
Å
Cell c
6.4745
Å
α angle
76.96
°
β angle
74.84
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn9VN9
Mn
9.00 · 47.4%
V
1.00 · 5.3%
N
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.4619
eV/atom
Corrected total energy
-171.9931
eV
Raw total energy
-171.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.1746
Total magnetisation
23.3701
μB

Additional Information

Prototype ID

AB9C9_2_spg2

Decomposition

Mn2N VN MnN

Computed at

2024-10-22 18:41:52.303687

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: agm008322261).

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 agm008322261
data_agm008322261
_cell_length_a     5.00817
_cell_length_b     5.78340
_cell_length_c     6.47446
_cell_angle_alpha  76.95602
_cell_angle_beta   74.83731
_cell_angle_gamma  73.45295
_cell_volume       171.17080
_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
  Mn1 Mn 0.89547 0.59785 0.19976 1.00000
  Mn2 Mn 0.10067 0.89940 0.80059 1.00000
  Mn3 Mn 0.89933 0.10060 0.19941 1.00000
  Mn4 Mn 0.10453 0.40215 0.80024 1.00000
  Mn5 Mn 0.29802 0.70065 0.40154 1.00000
  Mn6 Mn 0.30317 0.19823 0.39975 1.00000
  Mn7 Mn 0.70198 0.29935 0.59846 1.00000
  Mn8 Mn 0.50000 0.50000 0.00000 1.00000
  Mn9 Mn 0.69683 0.80177 0.60025 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  N1 N 0.80306 0.69643 0.89344 1.00000
  N2 N 0.80581 0.20511 0.89500 1.00000
  N3 N 0.19419 0.79489 0.10500 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.39700 0.10682 0.69588 1.00000
  N6 N 0.19694 0.30357 0.10656 1.00000
  N7 N 0.59803 0.40222 0.30375 1.00000
  N8 N 0.40197 0.59778 0.69625 1.00000
  N9 N 0.60300 0.89318 0.30412 1.00000
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