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MnCr5

Alexandria ALEX

Alex-ID: agm015339652 · Space group: C2/c (#15)

Basic Information

Formula
MnCr5
Alex-ID
agm015339652
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.00
ų
Cell a
6.4386
Å
Cell b
6.4386
Å
Cell c
4.6467
Å
α angle
78.09
°
β angle
78.09
°
γ angle
124.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr5
Mn
2.00 · 16.7%
Cr
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2921
eV/atom
Formation energy
0.2775
eV/atom
Corrected total energy
-111.2434
eV
Raw total energy
-111.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
15.3475
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB5_1728_spg15

Decomposition

MnCr15 Mn

Computed at

2024-08-13 20:38:56.285616

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: agm015339652).

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 agm015339652
data_agm015339652
_cell_length_a     6.43861
_cell_length_b     6.43861
_cell_length_c     4.64668
_cell_angle_alpha  78.08739
_cell_angle_beta   78.08739
_cell_angle_gamma  124.62934
_cell_volume       142.00313
_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 0.99263 0.00737 0.25000 1.00000
  Mn2 Mn 0.00737 0.99263 0.75000 1.00000
  Cr1 Cr 0.83582 0.56846 0.62106 1.00000
  Cr2 Cr 0.31040 0.91503 0.44990 1.00000
  Cr3 Cr 0.43154 0.16418 0.87894 1.00000
  Cr4 Cr 0.08497 0.68960 0.05010 1.00000
  Cr5 Cr 0.91503 0.31040 0.94990 1.00000
  Cr6 Cr 0.56846 0.83582 0.12106 1.00000
  Cr7 Cr 0.68960 0.08497 0.55010 1.00000
  Cr8 Cr 0.16418 0.43154 0.37894 1.00000
  Cr9 Cr 0.43099 0.56901 0.75000 1.00000
  Cr10 Cr 0.56901 0.43099 0.25000 1.00000
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