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MnBe2

Alexandria ALEX

Alex-ID: agm005444895 · Space group: Cm (#8)

Basic Information

Formula
MnBe2
Alex-ID
agm005444895
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
54.53
ų
Cell a
4.4640
Å
Cell b
4.4640
Å
Cell c
5.5222
Å
α angle
75.53
°
β angle
75.53
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe2
Mn
2.00 · 33.3%
Be
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-33.2513
eV
Raw total energy
-33.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.3780
Total magnetisation
0.8849
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

MnBe2

Computed at

2023-03-18 07:04:37.960183

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: agm005444895).

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 agm005444895
data_agm005444895
_cell_length_a     4.46400
_cell_length_b     4.46400
_cell_length_c     5.52225
_cell_angle_alpha  75.52841
_cell_angle_beta   75.52841
_cell_angle_gamma  30.86599
_cell_volume       54.52568
_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 0.05347 0.05347 0.40049 1.00000
  Mn2 Mn 0.72032 0.72032 0.05478 1.00000
  Be1 Be 0.99683 0.99683 0.98820 1.00000
  Be2 Be 0.67159 0.67159 0.66809 1.00000
  Be3 Be 0.33776 0.33776 0.33096 1.00000
  Be4 Be 0.38670 0.38670 0.72415 1.00000
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