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Mn3Cr4

Alexandria ALEX

Alex-ID: agm010146783 · Space group: Cm (#8)

Basic Information

Formula
Mn3Cr4
Alex-ID
agm010146783
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.89
ų
Cell a
4.6787
Å
Cell b
4.6787
Å
Cell c
6.3212
Å
α angle
82.18
°
β angle
82.18
°
γ angle
35.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr4
Mn
3.00 · 42.9%
Cr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-65.6176
eV
Raw total energy
-65.6176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.8296
Total magnetisation
1.2458
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

MnCr15 Mn

Computed at

2024-03-10 12:49:51.878429

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: agm010146783).

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 agm010146783
data_agm010146783
_cell_length_a     4.67873
_cell_length_b     4.67873
_cell_length_c     6.32123
_cell_angle_alpha  82.17798
_cell_angle_beta   82.17798
_cell_angle_gamma  35.16902
_cell_volume       78.88623
_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 0.00409 0.00409 0.00432 1.00000
  Mn2 Mn 0.27951 0.27951 0.13941 1.00000
  Mn3 Mn 0.85885 0.85885 0.42849 1.00000
  Cr1 Cr 0.56989 0.56989 0.28759 1.00000
  Cr2 Cr 0.14098 0.14098 0.57066 1.00000
  Cr3 Cr 0.42834 0.42834 0.71750 1.00000
  Cr4 Cr 0.71834 0.71834 0.85202 1.00000
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