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Mn3Cr5

Alexandria ALEX

Alex-ID: agm009229402 · Space group: Pmmm (#47)

Basic Information

Formula
Mn3Cr5
Alex-ID
agm009229402
Elements
2
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
91.65
ų
Cell a
4.0374
Å
Cell b
3.9949
Å
Cell c
5.6826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr5
Mn
3.00 · 37.5%
Cr
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-75.2962
eV
Raw total energy
-75.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.5997
Total magnetisation
2.0242
μB

Additional Information

Prototype ID

A3B5_17_spg47

Decomposition

MnCr15 Mn

Computed at

2024-08-13 19:58:15.488328

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: agm009229402).

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 agm009229402
data_agm009229402
_cell_length_a     4.03737
_cell_length_b     3.99485
_cell_length_c     5.68257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.65236
_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 0.50000 0.50000 0.74642 1.00000
  Mn2 Mn 0.50000 0.50000 0.25358 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.74685 1.00000
  Cr2 Cr 0.00000 0.00000 0.25315 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  Cr5 Cr 0.50000 0.00000 0.50000 1.00000
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