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Mn5Cr2

Alexandria ALEX

Alex-ID: agm044042844 · Space group: I-42d (#122)

Basic Information

Formula
Mn5Cr2
Alex-ID
agm044042844
Elements
2
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
182.26
ų
Cell a
6.1865
Å
Cell b
6.1865
Å
Cell c
6.1865
Å
α angle
109.48
°
β angle
109.48
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cr2
Mn
10.00 · 71.4%
Cr
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5024
eV/atom
Formation energy
0.4974
eV/atom
Corrected total energy
-123.2251
eV
Raw total energy
-123.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5564
Total magnetisation
-5.9087
μB

Additional Information

Prototype ID

A2B5_672_spg122

Decomposition

MnCr15 Mn

Computed at

2024-08-13 19:07:02.479730

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: agm044042844).

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 agm044042844
data_agm044042844
_cell_length_a     6.18645
_cell_length_b     6.18645
_cell_length_c     6.18645
_cell_angle_alpha  109.47974
_cell_angle_beta   109.47974
_cell_angle_gamma  109.45419
_cell_volume       182.26474
_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 0.12344 0.37000 0.39923 1.00000
  Mn2 Mn 0.27579 0.87656 0.24656 1.00000
  Mn3 Mn 0.47421 0.22077 0.10077 1.00000
  Mn4 Mn 0.62656 0.52579 0.74656 1.00000
  Mn5 Mn 0.77923 0.88000 0.25344 1.00000
  Mn6 Mn 0.63000 0.02923 0.75344 1.00000
  Mn7 Mn 0.97077 0.72421 0.60077 1.00000
  Mn8 Mn 0.12000 0.37344 0.89923 1.00000
  Mn9 Mn 0.75000 0.25000 0.50000 1.00000
  Mn10 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25634 0.12500 0.63134 1.00000
  Cr2 Cr 0.37500 0.74366 0.86866 1.00000
  Cr3 Cr 0.49366 0.62500 0.36866 1.00000
  Cr4 Cr 0.87500 0.50634 0.13134 1.00000
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