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MnBe4

Alexandria ALEX

Alex-ID: agm005409065 · Space group: I4/mmm (#139)

Basic Information

Formula
MnBe4
Alex-ID
agm005409065
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
43.64
ų
Cell a
5.2919
Å
Cell b
5.2919
Å
Cell c
5.2919
Å
α angle
147.06
°
β angle
147.06
°
γ angle
47.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe4
Mn
1.00 · 20.0%
Be
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
0.1252
eV/atom
Corrected total energy
-23.4482
eV
Raw total energy
-23.4482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
1.4785
Total magnetisation
1.1591
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

MnBe12 MnBe2

Computed at

2023-03-17 10:34:55.639774

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: agm005409065).

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 agm005409065
data_agm005409065
_cell_length_a     5.29190
_cell_length_b     5.29190
_cell_length_c     5.29190
_cell_angle_alpha  147.06296
_cell_angle_beta   147.06296
_cell_angle_gamma  47.27057
_cell_volume       43.64314
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Be3 Be 0.59793 0.59793 0.00000 1.00000
  Be4 Be 0.40207 0.40207 0.00000 1.00000
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