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Mn5Cr8

Alexandria ALEX

Alex-ID: agm017109765 · Space group: P-1 (#2)

Basic Information

Formula
Mn5Cr8
Alex-ID
agm017109765
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.32
ų
Cell a
4.6905
Å
Cell b
4.6857
Å
Cell c
6.8997
Å
α angle
89.88
°
β angle
75.82
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cr8
Mn
5.00 · 38.5%
Cr
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-122.2753
eV
Raw total energy
-122.2753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.8566
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

A5B8_217_spg2

Decomposition

MnCr15 Mn

Computed at

2024-10-21 18:29:59.070040

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: agm017109765).

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 agm017109765
data_agm017109765
_cell_length_a     4.69045
_cell_length_b     4.68569
_cell_length_c     6.89966
_cell_angle_alpha  89.88397
_cell_angle_beta   75.81635
_cell_angle_gamma  84.54207
_cell_volume       146.31592
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.02733 0.76177 0.07984 1.00000
  Mn3 Mn 0.97267 0.23823 0.92016 1.00000
  Mn4 Mn 0.73939 0.61496 0.45794 1.00000
  Mn5 Mn 0.26061 0.38504 0.54206 1.00000
  Cr1 Cr 0.11245 0.30190 0.22916 1.00000
  Cr2 Cr 0.88755 0.69810 0.77084 1.00000
  Cr3 Cr 0.19993 0.84806 0.38412 1.00000
  Cr4 Cr 0.80007 0.15194 0.61588 1.00000
  Cr5 Cr 0.43668 0.46455 0.84221 1.00000
  Cr6 Cr 0.34055 0.91873 0.69455 1.00000
  Cr7 Cr 0.65945 0.08127 0.30545 1.00000
  Cr8 Cr 0.56332 0.53545 0.15779 1.00000
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