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MnCr

Alexandria ALEX

Alex-ID: agm017388927 · Space group: P2_1/c (#14)

Basic Information

Formula
MnCr
Alex-ID
agm017388927
Elements
2
Sites
8
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
90.54
ų
Cell a
4.3072
Å
Cell b
4.7170
Å
Cell c
4.7190
Å
α angle
89.99
°
β angle
70.80
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr
Mn
4.00 · 50.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-73.9090
eV
Raw total energy
-73.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.3348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3483_spg70

Decomposition

MnCr15 Mn

Computed at

2024-08-13 21:36:00.774028

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: agm017388927).

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 agm017388927
data_agm017388927
_cell_length_a     4.30718
_cell_length_b     4.71704
_cell_length_c     4.71897
_cell_angle_alpha  89.99270
_cell_angle_beta   70.79511
_cell_angle_gamma  89.98889
_cell_volume       90.54022
_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 0.77275 0.36799 0.64438 1.00000
  Mn2 Mn 0.72721 0.86804 0.35564 1.00000
  Mn3 Mn 0.22725 0.63201 0.35562 1.00000
  Mn4 Mn 0.27279 0.13196 0.64436 1.00000
  Cr1 Cr 0.74356 0.37881 0.14349 1.00000
  Cr2 Cr 0.75645 0.87877 0.85648 1.00000
  Cr3 Cr 0.25644 0.62119 0.85651 1.00000
  Cr4 Cr 0.24355 0.12123 0.14352 1.00000
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