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MnCr3Re2

Alexandria ALEX

Alex-ID: agm034805807 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnCr3Re2
Alex-ID
agm034805807
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
149.60
ų
Cell a
4.7156
Å
Cell b
4.7156
Å
Cell c
7.7687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3Re2
Mn
2.00 · 16.7%
Cr
6.00 · 50.0%
Re
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-126.3058
eV
Raw total energy
-126.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
15.5880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_811_spg63

Decomposition

MnCr15 Cr7Re6 Mn2Re

Computed at

2025-04-15 04:51:43

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: agm034805807).

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 agm034805807
data_agm034805807
_cell_length_a     4.71556
_cell_length_b     4.71556
_cell_length_c     7.76866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.60422
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.17022 0.34043 0.25000 1.00000
  Cr2 Cr 0.34043 0.17022 0.75000 1.00000
  Cr3 Cr 0.82978 0.65957 0.75000 1.00000
  Cr4 Cr 0.17022 0.82978 0.25000 1.00000
  Cr5 Cr 0.82978 0.17022 0.75000 1.00000
  Cr6 Cr 0.65957 0.82978 0.25000 1.00000
  Re1 Re 0.66667 0.33333 0.43729 1.00000
  Re2 Re 0.33333 0.66667 0.56271 1.00000
  Re3 Re 0.33333 0.66667 0.93729 1.00000
  Re4 Re 0.66667 0.33333 0.06271 1.00000
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