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MnCr2

Alexandria ALEX

Alex-ID: agm036793333 · Space group: P-3m1 (#164)

Basic Information

Formula
MnCr2
Alex-ID
agm036793333
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
102.80
ų
Cell a
4.0201
Å
Cell b
4.0201
Å
Cell c
7.3448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2
Mn
3.00 · 33.3%
Cr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-84.9186
eV
Raw total energy
-84.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5776
Total magnetisation
2.2288
μB

Additional Information

Prototype ID

AB2_114_spg180

Decomposition

MnCr15 Mn

Computed at

2024-08-13 19:42:25.089902

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: agm036793333).

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 agm036793333
data_agm036793333
_cell_length_a     4.02008
_cell_length_b     4.02008
_cell_length_c     7.34483
_cell_angle_alpha  89.99857
_cell_angle_beta   89.99857
_cell_angle_gamma  59.99888
_cell_volume       102.79601
_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 0.33335 0.33335 0.56570 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.66665 0.66665 0.43430 1.00000
  Cr1 Cr 0.33333 0.33333 0.22054 1.00000
  Cr2 Cr 0.66667 0.66667 0.77946 1.00000
  Cr3 Cr 0.66669 0.66669 0.11125 1.00000
  Cr4 Cr 0.99995 0.99995 0.66199 1.00000
  Cr5 Cr 0.00005 0.00005 0.33801 1.00000
  Cr6 Cr 0.33331 0.33331 0.88875 1.00000
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