MnNb2Fe(BRu2)2

Alexandria ALEX

Alex-ID: agm011189259 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula

MnNb2Fe(BRu2)2

Alex-ID

agm011189259

Elements

Sites

Space group

P4/mbm (#127)

Crystal system

tetragonal

Volume

250.41

Å³

Cell a

9.1437

Cell b

9.1437

Cell c

2.9951

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnNb2Fe(BRu2)2

2.00 · 10.0%

4.00 · 20.0%

2.00 · 10.0%

4.00 · 20.0%

8.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4093

eV/atom

Corrected total energy

-184.6458

Raw total energy

-184.6458

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.0733

Total magnetisation

4.1207

μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

MnNb2Fe(BRu2)2

Computed at

2024-12-25 17:51:08

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: agm011189259).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011189259
data_agm011189259
_cell_length_a     9.14368
_cell_length_b     9.14368
_cell_length_c     2.99512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.41298
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.17334 0.67334 0.00000 1.00000
  Nb2 Nb 0.82666 0.32666 0.00000 1.00000
  Nb3 Nb 0.32666 0.17334 0.00000 1.00000
  Nb4 Nb 0.67334 0.82666 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.61513 0.11513 0.00000 1.00000
  B2 B 0.38487 0.88487 0.00000 1.00000
  B3 B 0.88487 0.61513 0.00000 1.00000
  B4 B 0.11513 0.38487 0.00000 1.00000
  Ru1 Ru 0.71832 0.56706 0.50000 1.00000
  Ru2 Ru 0.28168 0.43294 0.50000 1.00000
  Ru3 Ru 0.78168 0.06706 0.50000 1.00000
  Ru4 Ru 0.21832 0.93294 0.50000 1.00000
  Ru5 Ru 0.56706 0.28168 0.50000 1.00000
  Ru6 Ru 0.43294 0.71832 0.50000 1.00000
  Ru7 Ru 0.06706 0.21832 0.50000 1.00000
  Ru8 Ru 0.93294 0.78168 0.50000 1.00000

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