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Mn2Be2Mo

Alexandria ALEX

Alex-ID: agm002961007 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn2Be2Mo
Alex-ID
agm002961007
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
106.00
ų
Cell a
6.1476
Å
Cell b
6.1476
Å
Cell c
2.8047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Be2Mo
Be
4.00 · 40.0%
Mo
2.00 · 20.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-73.6930
eV
Raw total energy
-73.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9522
Total magnetisation
3.3366
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Mn2Be Be2Mo Mn2Mo

Computed at

2017-04-09 04:58:28

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: agm002961007).

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 agm002961007
data_agm002961007
_cell_length_a     6.14755
_cell_length_b     6.14755
_cell_length_c     2.80471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.99662
_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
  Be1 Be 0.38055 0.88055 0.00000 1.00000
  Be2 Be 0.88055 0.61945 0.00000 1.00000
  Be3 Be 0.61945 0.11945 0.00000 1.00000
  Be4 Be 0.11945 0.38055 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.17267 0.67267 0.50000 1.00000
  Mn2 Mn 0.67267 0.82733 0.50000 1.00000
  Mn3 Mn 0.82733 0.32733 0.50000 1.00000
  Mn4 Mn 0.32733 0.17267 0.50000 1.00000
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