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MnNb(MoOs2)2

Alexandria ALEX

Alex-ID: agm037057569 · Space group: R-3m (#166)

Basic Information

Formula
MnNb(MoOs2)2
Alex-ID
agm037057569
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.73
ų
Cell a
7.7631
Å
Cell b
7.7631
Å
Cell c
7.7631
Å
α angle
32.74
°
β angle
32.74
°
γ angle
32.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb(MoOs2)2
Mn
1.00 · 12.5%
Nb
1.00 · 12.5%
Mo
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2668
eV/atom
Formation energy
0.1583
eV/atom
Corrected total energy
-84.5542
eV
Raw total energy
-84.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6118
Total magnetisation
3.7168
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Nb2MoOs Mn8Mo3Os MoOs3

Computed at

2024-10-22 10:18:53.882873

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: agm037057569).

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 agm037057569
data_agm037057569
_cell_length_a     7.76309
_cell_length_b     7.76309
_cell_length_c     7.76309
_cell_angle_alpha  32.74010
_cell_angle_beta   32.74010
_cell_angle_gamma  32.74010
_cell_volume       121.72801
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.75190 0.75190 0.75190 1.00000
  Mo2 Mo 0.24810 0.24810 0.24810 1.00000
  Os1 Os 0.37021 0.37021 0.37021 1.00000
  Os2 Os 0.88341 0.88341 0.88341 1.00000
  Os3 Os 0.11659 0.11659 0.11659 1.00000
  Os4 Os 0.62979 0.62979 0.62979 1.00000
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