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Mn2CrRe

Alexandria ALEX

Alex-ID: agm004366733 · Space group: Imm2 (#44)

Basic Information

Formula
Mn2CrRe
Alex-ID
agm004366733
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
50.37
ų
Cell a
4.8282
Å
Cell b
4.8282
Å
Cell c
4.8282
Å
α angle
144.27
°
β angle
129.14
°
γ angle
63.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrRe
Cr
1.00 · 25.0%
Mn
2.00 · 50.0%
Re
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-40.0081
eV
Raw total energy
-40.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.2863
Total magnetisation
2.8467
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

MnCr15 Cr7Re6 Mn2Re

Computed at

2023-03-09 10:06:17.072827

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: agm004366733).

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 agm004366733
data_agm004366733
_cell_length_a     4.82823
_cell_length_b     4.82823
_cell_length_c     4.82823
_cell_angle_alpha  144.27292
_cell_angle_beta   129.13948
_cell_angle_gamma  63.70343
_cell_volume       50.37382
_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
  Cr1 Cr 0.24692 0.74692 0.50000 1.00000
  Mn1 Mn 0.00674 0.00674 0.00000 1.00000
  Mn2 Mn 0.75195 0.25195 0.50000 1.00000
  Re1 Re 0.49439 0.49439 1.00000 1.00000
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