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MnBeCo

Alexandria ALEX

Alex-ID: agm003044690 · Space group: Cmcm (#63)

Basic Information

Formula
MnBeCo
Alex-ID
agm003044690
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
56.63
ų
Cell a
4.5401
Å
Cell b
4.5401
Å
Cell c
3.6763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBeCo
Be
2.00 · 33.3%
Mn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1527
eV/atom
Corrected total energy
-40.9553
eV
Raw total energy
-40.9553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.3114
Total magnetisation
0.0142
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

BeCo Mn

Computed at

2023-03-28 09:08:30.151912

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: agm003044690).

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 agm003044690
data_agm003044690
_cell_length_a     4.54007
_cell_length_b     4.54005
_cell_length_c     3.67635
_cell_angle_alpha  89.99981
_cell_angle_beta   90.00001
_cell_angle_gamma  131.63648
_cell_volume       56.63421
_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 0.41244 0.29358 0.47351 1.00000
  Be2 Be 0.91098 0.79494 0.97350 1.00000
  Mn1 Mn 0.24094 0.46501 0.97353 1.00000
  Mn2 Mn 0.08243 0.62354 0.47354 1.00000
  Co1 Co 0.75693 0.94907 0.47351 1.00000
  Co2 Co 0.56648 0.13947 0.97351 1.00000
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