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Mn4Cr2Re3

Alexandria ALEX

Alex-ID: agm005663014 · Space group: C2/m (#12)

Basic Information

Formula
Mn4Cr2Re3
Alex-ID
agm005663014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.19
ų
Cell a
4.1878
Å
Cell b
4.9025
Å
Cell c
7.6552
Å
α angle
120.76
°
β angle
90.00
°
γ angle
115.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cr2Re3
Mn
4.00 · 44.4%
Cr
2.00 · 22.2%
Re
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-92.5379
eV
Raw total energy
-92.5379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
9.2166
Total magnetisation
7.8539
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

MnCr15 Cr7Re6 Mn2Re

Computed at

2023-06-26 22:13:37.260029

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: agm005663014).

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 agm005663014
data_agm005663014
_cell_length_a     4.18783
_cell_length_b     4.90251
_cell_length_c     7.65522
_cell_angle_alpha  120.76372
_cell_angle_beta   89.99995
_cell_angle_gamma  115.28434
_cell_volume       117.18748
_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 0.66388 0.32776 0.99669 1.00000
  Mn2 Mn 0.33612 0.67224 0.00331 1.00000
  Mn3 Mn 0.99489 0.98978 0.66378 1.00000
  Mn4 Mn 0.00511 0.01022 0.33622 1.00000
  Cr1 Cr 0.66800 0.33600 0.33139 1.00000
  Cr2 Cr 0.33200 0.66400 0.66861 1.00000
  Re1 Re 0.66869 0.33739 0.66377 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.33131 0.66261 0.33623 1.00000
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