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Mn3CrFe

Alexandria ALEX

Alex-ID: agm005772348 · Space group: P2_1/m (#11)

Basic Information

Formula
Mn3CrFe
Alex-ID
agm005772348
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
111.96
ų
Cell a
4.0091
Å
Cell b
4.6488
Å
Cell c
6.1483
Å
α angle
77.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CrFe
Mn
6.00 · 60.0%
Cr
2.00 · 20.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.1167
eV/atom
Corrected total energy
-90.0223
eV
Raw total energy
-90.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.0301
Total magnetisation
9.9724
μB

Additional Information

Prototype ID

ABC3_4955_spg11

Decomposition

CrFe11 Mn MnCr15

Computed at

2023-07-03 15:42:54.089277

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: agm005772348).

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 agm005772348
data_agm005772348
_cell_length_a     4.00905
_cell_length_b     4.64878
_cell_length_c     6.14832
_cell_angle_alpha  77.70308
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00013
_cell_volume       111.95862
_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 0.75000 0.24730 0.75052 1.00000
  Mn2 Mn 0.25000 0.95182 0.85478 1.00000
  Mn3 Mn 0.75000 0.65248 0.94888 1.00000
  Mn4 Mn 0.25000 0.75270 0.24948 1.00000
  Mn5 Mn 0.25000 0.34752 0.05112 1.00000
  Mn6 Mn 0.75000 0.04818 0.14522 1.00000
  Cr1 Cr 0.75000 0.84964 0.55018 1.00000
  Cr2 Cr 0.25000 0.15036 0.44982 1.00000
  Fe1 Fe 0.75000 0.44936 0.34858 1.00000
  Fe2 Fe 0.25000 0.55064 0.65142 1.00000
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