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MnNb2Cr(BOs2)2

Alexandria ALEX

Alex-ID: agm011194580 · Space group: P2/m (#10)

Basic Information

Formula
MnNb2Cr(BOs2)2
Alex-ID
agm011194580
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
256.16
ų
Cell a
2.9618
Å
Cell b
9.3168
Å
Cell c
9.2831
Å
α angle
89.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Cr(BOs2)2
Mn
2.00 · 10.0%
Nb
4.00 · 20.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%
Os
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-200.3357
eV
Raw total energy
-200.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.1278
Total magnetisation
0.9412
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

CrOs3 Nb3Os2 Nb2Cr3B4 MnNbBOs2 CrOs7

Computed at

2024-05-10 23:35:34.317568

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: agm011194580).

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 agm011194580
data_agm011194580
_cell_length_a     2.96176
_cell_length_b     9.31681
_cell_length_c     9.28308
_cell_angle_alpha  89.90770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.15838
_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 0.50000 0.06650 0.79033 1.00000
  Mn2 Mn 0.50000 0.93350 0.20967 1.00000
  Nb1 Nb 0.00000 0.17166 0.31962 1.00000
  Nb2 Nb 0.00000 0.82834 0.68038 1.00000
  Nb3 Nb 0.00000 0.68531 0.17791 1.00000
  Nb4 Nb 0.00000 0.31469 0.82209 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.62421 0.87638 1.00000
  B2 B 0.00000 0.37579 0.12362 1.00000
  B3 B 0.00000 0.11636 0.63579 1.00000
  B4 B 0.00000 0.88364 0.36421 1.00000
  Os1 Os 0.50000 0.57152 0.71258 1.00000
  Os2 Os 0.50000 0.42848 0.28742 1.00000
  Os3 Os 0.50000 0.78909 0.93314 1.00000
  Os4 Os 0.50000 0.21091 0.06686 1.00000
  Os5 Os 0.50000 0.71694 0.42826 1.00000
  Os6 Os 0.50000 0.28306 0.57174 1.00000
  Os7 Os 0.50000 0.00000 0.50000 1.00000
  Os8 Os 0.50000 0.50000 0.00000 1.00000
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