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Mn2Nb7

Alexandria ALEX

Alex-ID: agm011399010 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Nb7
Alex-ID
agm011399010
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.17
ų
Cell a
2.8643
Å
Cell b
6.8472
Å
Cell c
7.8852
Å
α angle
101.10
°
β angle
90.70
°
γ angle
97.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Nb7
Mn
2.00 · 22.2%
Nb
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-88.4663
eV
Raw total energy
-88.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7024
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B7_147_spg1

Decomposition

MnNb Nb

Computed at

2024-05-29 21:04:14.167845

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: agm011399010).

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 agm011399010
data_agm011399010
_cell_length_a     2.86429
_cell_length_b     6.84716
_cell_length_c     7.88519
_cell_angle_alpha  101.09813
_cell_angle_beta   90.69648
_cell_angle_gamma  97.95742
_cell_volume       150.17327
_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 0.66370 0.00112 0.33922 1.00000
  Mn2 Mn 0.33630 0.99888 0.66078 1.00000
  Nb1 Nb 0.55223 0.67335 0.77212 1.00000
  Nb2 Nb 0.44777 0.32665 0.22788 1.00000
  Nb3 Nb 0.10316 0.30856 0.55059 1.00000
  Nb4 Nb 0.89684 0.69144 0.44941 1.00000
  Nb5 Nb 0.23286 0.67893 0.11883 1.00000
  Nb6 Nb 0.76714 0.32107 0.88117 1.00000
  Nb7 Nb 0.00000 0.00000 0.00000 1.00000
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