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MnBeRu4

Alexandria ALEX

Alex-ID: agm005437247 · Space group: F-43m (#216)

Basic Information

Formula
MnBeRu4
Alex-ID
agm005437247
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.12
ų
Cell a
5.0325
Å
Cell b
5.0325
Å
Cell c
5.0325
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBeRu4
Mn
1.00 · 16.7%
Be
1.00 · 16.7%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7146
eV/atom
Formation energy
0.5978
eV/atom
Corrected total energy
-46.4124
eV
Raw total energy
-46.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7136
Total magnetisation
2.3128
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ru Be3Ru2 MnRu3

Computed at

2023-03-19 05:37:33.002452

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: agm005437247).

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 agm005437247
data_agm005437247
_cell_length_a     5.03253
_cell_length_b     5.03253
_cell_length_c     5.03253
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.12479
_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 0.25000 0.25000 0.25000 1.00000
  Ru1 Ru 0.62485 0.62485 0.12545 1.00000
  Ru2 Ru 0.62485 0.12545 0.62485 1.00000
  Ru3 Ru 0.62485 0.62485 0.62485 1.00000
  Ru4 Ru 0.12545 0.62485 0.62485 1.00000
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