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Mn5Be4

Alexandria ALEX

Alex-ID: agm005503787 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn5Be4
Alex-ID
agm005503787
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.17
ų
Cell a
5.6822
Å
Cell b
5.6822
Å
Cell c
5.6822
Å
α angle
93.80
°
β angle
93.80
°
γ angle
150.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be4
Mn
5.00 · 55.6%
Be
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-60.6045
eV
Raw total energy
-60.6045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.4724
Total magnetisation
0.9074
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Mn6Be7 Mn4Be3

Computed at

2023-03-19 11:57:40.464635

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: agm005503787).

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 agm005503787
data_agm005503787
_cell_length_a     5.68221
_cell_length_b     5.68221
_cell_length_c     5.68221
_cell_angle_alpha  93.79671
_cell_angle_beta   93.79671
_cell_angle_gamma  150.17710
_cell_volume       88.16810
_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
  Mn2 Mn 0.67274 0.32726 0.00000 1.00000
  Mn3 Mn 0.32726 0.67274 0.00000 1.00000
  Mn4 Mn 0.32726 0.32726 0.65452 1.00000
  Mn5 Mn 0.67274 0.67274 0.34548 1.00000
  Be1 Be 0.66415 0.00000 0.66415 1.00000
  Be2 Be 0.33585 0.00000 0.33585 1.00000
  Be3 Be 0.00000 0.33585 0.33585 1.00000
  Be4 Be 0.00000 0.66415 0.66415 1.00000
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