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MnBeNbN3

Alexandria ALEX

Alex-ID: agm061024397 · Space group: P2_1/m (#11)

Basic Information

Formula
MnBeNbN3
Alex-ID
agm061024397
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
113.60
ų
Cell a
2.8011
Å
Cell b
4.9337
Å
Cell c
8.2411
Å
α angle
85.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBeNbN3
Mn
2.00 · 16.7%
Be
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.8318
eV/atom
Corrected total energy
-103.6278
eV
Raw total energy
-103.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
4.2137
Total magnetisation
1.9192
μB

Additional Information

Prototype ID

ABCD3_469_spg11

Decomposition

Be3N2 Nb5N6 MnN N2

Computed at

2024-10-14 10:39:43.160040

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: agm061024397).

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 agm061024397
data_agm061024397
_cell_length_a     2.80114
_cell_length_b     4.93372
_cell_length_c     8.24108
_cell_angle_alpha  85.92036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.60369
_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 0.75000 0.08587 0.88223 1.00000
  Mn2 Mn 0.25000 0.91413 0.11777 1.00000
  Be1 Be 0.75000 0.85770 0.43679 1.00000
  Be2 Be 0.25000 0.14230 0.56321 1.00000
  Nb1 Nb 0.75000 0.61222 0.73620 1.00000
  Nb2 Nb 0.25000 0.38778 0.26380 1.00000
  N1 N 0.25000 0.28126 0.74853 1.00000
  N2 N 0.75000 0.71874 0.25147 1.00000
  N3 N 0.75000 0.21773 0.43965 1.00000
  N4 N 0.25000 0.78227 0.56035 1.00000
  N5 N 0.25000 0.80146 0.90165 1.00000
  N6 N 0.75000 0.19854 0.09835 1.00000
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