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MnCr2

Alexandria ALEX

Alex-ID: agm005463331 · Space group: Cm (#8)

Basic Information

Formula
MnCr2
Alex-ID
agm005463331
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.62
ų
Cell a
4.9533
Å
Cell b
4.9533
Å
Cell c
6.2863
Å
α angle
77.16
°
β angle
77.16
°
γ angle
27.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2
Mn
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-55.2632
eV
Raw total energy
-55.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.8274
Total magnetisation
2.8227
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

MnCr15 Mn

Computed at

2023-03-20 15:40:47.954779

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: agm005463331).

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 agm005463331
data_agm005463331
_cell_length_a     4.95330
_cell_length_b     4.95330
_cell_length_c     6.28632
_cell_angle_alpha  77.16421
_cell_angle_beta   77.16421
_cell_angle_gamma  27.62442
_cell_volume       69.61849
_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 0.93586 0.93586 0.63015 1.00000
  Mn2 Mn 0.27145 0.27145 0.95480 1.00000
  Cr1 Cr 0.00537 0.00537 0.98211 1.00000
  Cr2 Cr 0.60368 0.60368 0.29277 1.00000
  Cr3 Cr 0.34232 0.34232 0.31947 1.00000
  Cr4 Cr 0.67466 0.67466 0.65404 1.00000
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