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Mn5Be2Nb2Si

Alexandria ALEX

Alex-ID: agm005133576 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Be2Nb2Si
Alex-ID
agm005133576
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
241.31
ų
Cell a
3.2003
Å
Cell b
8.6833
Å
Cell c
8.6833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be2Nb2Si
Mn
10.00 · 50.0%
Be
4.00 · 20.0%
Nb
4.00 · 20.0%
Si
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.1757
eV/atom
Corrected total energy
-161.2391
eV
Raw total energy
-161.2391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.7277
Total magnetisation
14.1396
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn4Be3 Mn6Be7 Mn3Nb2Si

Computed at

2022-07-14 15:55:54.889688

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: agm005133576).

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 agm005133576
data_agm005133576
_cell_length_a     3.20033
_cell_length_b     8.68333
_cell_length_c     8.68333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.30566
_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 0.20927 0.06578 1.00000
  Mn2 Mn 0.50000 0.79073 0.93422 1.00000
  Mn3 Mn 0.50000 0.06578 0.79073 1.00000
  Mn4 Mn 0.50000 0.70927 0.43422 1.00000
  Mn5 Mn 0.50000 0.93422 0.20927 1.00000
  Mn6 Mn 0.50000 0.29073 0.56578 1.00000
  Mn7 Mn 0.50000 0.56578 0.70927 1.00000
  Mn8 Mn 0.50000 0.43422 0.29073 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.12098 0.62098 1.00000
  Be2 Be 0.00000 0.87902 0.37902 1.00000
  Be3 Be 0.00000 0.62098 0.87902 1.00000
  Be4 Be 0.00000 0.37902 0.12098 1.00000
  Nb1 Nb 0.00000 0.67439 0.17439 1.00000
  Nb2 Nb 0.00000 0.32561 0.82561 1.00000
  Nb3 Nb 0.00000 0.17439 0.32561 1.00000
  Nb4 Nb 0.00000 0.82561 0.67439 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
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