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MnCr18

Alexandria ALEX

Alex-ID: agm026599686 · Space group: R3m (#160)

Basic Information

Formula
MnCr18
Alex-ID
agm026599686
Elements
2
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
237.57
ų
Cell a
6.2896
Å
Cell b
6.2896
Å
Cell c
6.2896
Å
α angle
79.45
°
β angle
79.45
°
γ angle
79.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr18
Mn
1.00 · 5.3%
Cr
18.00 · 94.7%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
0.3507
eV/atom
Corrected total energy
-175.7278
eV
Raw total energy
-175.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2132
Total magnetisation
1.2349
μB

Additional Information

Prototype ID

AB18_5_spg160

Decomposition

MnCr15 Cr

Computed at

2024-08-13 19:43:10.900755

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: agm026599686).

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 agm026599686
data_agm026599686
_cell_length_a     6.28958
_cell_length_b     6.28958
_cell_length_c     6.28958
_cell_angle_alpha  79.44917
_cell_angle_beta   79.44917
_cell_angle_gamma  79.44917
_cell_volume       237.56896
_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 0.67816 0.67816 0.67816 1.00000
  Cr1 Cr 0.32065 0.32065 0.32065 1.00000
  Cr2 Cr 0.31819 0.00095 0.68049 1.00000
  Cr3 Cr 0.68049 0.31819 0.00095 1.00000
  Cr4 Cr 0.00095 0.68049 0.31819 1.00000
  Cr5 Cr 0.31819 0.68049 0.00095 1.00000
  Cr6 Cr 0.00095 0.31819 0.68049 1.00000
  Cr7 Cr 0.68049 0.00095 0.31819 1.00000
  Cr8 Cr 0.34486 0.83177 0.34486 1.00000
  Cr9 Cr 0.34486 0.34486 0.83177 1.00000
  Cr10 Cr 0.83177 0.34486 0.34486 1.00000
  Cr11 Cr 0.65580 0.16812 0.65580 1.00000
  Cr12 Cr 0.65580 0.65580 0.16812 1.00000
  Cr13 Cr 0.16812 0.65580 0.65580 1.00000
  Cr14 Cr 0.99965 0.49993 0.99965 1.00000
  Cr15 Cr 0.99965 0.99965 0.49993 1.00000
  Cr16 Cr 0.49993 0.99965 0.99965 1.00000
  Cr17 Cr 0.91433 0.91433 0.91433 1.00000
  Cr18 Cr 0.08692 0.08692 0.08692 1.00000
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