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Mn5Be(ReB)2

Alexandria ALEX

Alex-ID: agm005138380 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Be(ReB)2
Alex-ID
agm005138380
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
204.85
ų
Cell a
2.8001
Å
Cell b
8.5533
Å
Cell c
8.5533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be(ReB)2
Mn
10.00 · 50.0%
Be
2.00 · 10.0%
Re
4.00 · 20.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-180.1978
eV
Raw total energy
-180.1978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.8696
Total magnetisation
7.2017
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

BeRe2 Mn2B Mn2Re Be2Re

Computed at

2022-07-14 16:26:03.263932

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: agm005138380).

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 agm005138380
data_agm005138380
_cell_length_a     2.80006
_cell_length_b     8.55327
_cell_length_c     8.55327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.84843
_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 0.50000 0.20858 0.06257 1.00000
  Mn2 Mn 0.50000 0.79142 0.93743 1.00000
  Mn3 Mn 0.50000 0.06257 0.79142 1.00000
  Mn4 Mn 0.50000 0.70858 0.43743 1.00000
  Mn5 Mn 0.50000 0.93743 0.20858 1.00000
  Mn6 Mn 0.50000 0.29142 0.56257 1.00000
  Mn7 Mn 0.50000 0.56257 0.70858 1.00000
  Mn8 Mn 0.50000 0.43743 0.29142 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.67885 0.17885 1.00000
  Re2 Re 0.00000 0.32115 0.82115 1.00000
  Re3 Re 0.00000 0.17885 0.32115 1.00000
  Re4 Re 0.00000 0.82115 0.67885 1.00000
  B1 B 0.00000 0.12605 0.62605 1.00000
  B2 B 0.00000 0.87395 0.37395 1.00000
  B3 B 0.00000 0.62605 0.87395 1.00000
  B4 B 0.00000 0.37395 0.12605 1.00000
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