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Mn5Be(CrRu)2

Alexandria ALEX

Alex-ID: agm005134955 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn5Be(CrRu)2
Alex-ID
agm005134955
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
231.08
ų
Cell a
2.8295
Å
Cell b
9.0369
Å
Cell c
9.0369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Be(CrRu)2
Mn
10.00 · 50.0%
Be
2.00 · 10.0%
Cr
4.00 · 20.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3418
eV/atom
Formation energy
0.2689
eV/atom
Corrected total energy
-169.3671
eV
Raw total energy
-169.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
17.4990
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

MnCr15 Be3Ru2 Mn MnRu3

Computed at

2022-07-14 16:22:20.277506

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: agm005134955).

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 agm005134955
data_agm005134955
_cell_length_a     2.82951
_cell_length_b     9.03694
_cell_length_c     9.03694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.07503
_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 0.18250 0.05911 1.00000
  Mn2 Mn 0.50000 0.81750 0.94089 1.00000
  Mn3 Mn 0.50000 0.05911 0.81750 1.00000
  Mn4 Mn 0.50000 0.68250 0.44089 1.00000
  Mn5 Mn 0.50000 0.94089 0.18250 1.00000
  Mn6 Mn 0.50000 0.31750 0.55911 1.00000
  Mn7 Mn 0.50000 0.55911 0.68250 1.00000
  Mn8 Mn 0.50000 0.44089 0.31750 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
  Cr1 Cr 0.00000 0.13416 0.63416 1.00000
  Cr2 Cr 0.00000 0.86584 0.36584 1.00000
  Cr3 Cr 0.00000 0.63416 0.86584 1.00000
  Cr4 Cr 0.00000 0.36584 0.13416 1.00000
  Ru1 Ru 0.00000 0.67361 0.17361 1.00000
  Ru2 Ru 0.00000 0.32639 0.82639 1.00000
  Ru3 Ru 0.00000 0.17361 0.32639 1.00000
  Ru4 Ru 0.00000 0.82639 0.67361 1.00000
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