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MnReB

Alexandria ALEX

Alex-ID: agm003607331 · Space group: C2/m (#12)

Basic Information

Formula
MnReB
Alex-ID
agm003607331
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
62.25
ų
Cell a
2.8382
Å
Cell b
4.2779
Å
Cell c
5.4536
Å
α angle
102.74
°
β angle
105.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnReB
Mn
2.00 · 33.3%
Re
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-58.0135
eV
Raw total energy
-58.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.5807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Mn7Re6 Re3B MnB

Computed at

2022-03-06 05:33:22.419145

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: agm003607331).

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 agm003607331
data_agm003607331
_cell_length_a     2.83820
_cell_length_b     4.27792
_cell_length_c     5.45365
_cell_angle_alpha  102.73559
_cell_angle_beta   105.08260
_cell_angle_gamma  90.00000
_cell_volume       62.24621
_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 0.42805 0.21289 0.85610 1.00000
  Mn2 Mn 0.57195 0.78711 0.14390 1.00000
  Re1 Re 0.13963 0.32067 0.27926 1.00000
  Re2 Re 0.86037 0.67933 0.72074 1.00000
  B1 B 0.22923 0.87232 0.45845 1.00000
  B2 B 0.77077 0.12768 0.54155 1.00000
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