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Mn3Cr4

Alexandria ALEX

Alex-ID: agm045406002 · Space group: P2_1/m (#11)

Basic Information

Formula
Mn3Cr4
Alex-ID
agm045406002
Elements
2
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
158.74
ų
Cell a
4.0152
Å
Cell b
6.1500
Å
Cell c
6.9412
Å
α angle
112.16
°
β angle
90.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr4
Mn
6.00 · 42.9%
Cr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-131.3722
eV
Raw total energy
-131.3722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.2627
Total magnetisation
3.3609
μB

Additional Information

Prototype ID

A3B4_377_spg1

Decomposition

MnCr15 Mn

Computed at

2024-08-15 21:15:06.648492

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: agm045406002).

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 agm045406002
data_agm045406002
_cell_length_a     4.01520
_cell_length_b     6.15002
_cell_length_c     6.94118
_cell_angle_alpha  112.16408
_cell_angle_beta   90.02159
_cell_angle_gamma  89.98096
_cell_volume       158.73727
_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 0.25003 0.58245 0.61429 1.00000
  Mn2 Mn 0.24999 0.86289 0.03505 1.00000
  Mn3 Mn 0.75000 0.58917 0.10911 1.00000
  Mn4 Mn 0.25000 0.41083 0.89089 1.00000
  Mn5 Mn 0.75001 0.13711 0.96495 1.00000
  Mn6 Mn 0.74997 0.41755 0.38571 1.00000
  Cr1 Cr 0.75000 0.70630 0.81742 1.00000
  Cr2 Cr 0.25000 0.29370 0.18258 1.00000
  Cr3 Cr 0.25004 0.00048 0.74846 1.00000
  Cr4 Cr 0.25002 0.70857 0.31965 1.00000
  Cr5 Cr 0.75001 0.85839 0.53761 1.00000
  Cr6 Cr 0.24999 0.14161 0.46239 1.00000
  Cr7 Cr 0.74998 0.29143 0.68035 1.00000
  Cr8 Cr 0.74996 0.99952 0.25154 1.00000
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