Navigation

HEAS Data Platform · Materials Science Database

Mn5Cr3

Alexandria ALEX

Alex-ID: agm017808536 · Space group: Pmmn (#59)

Basic Information

Formula
Mn5Cr3
Alex-ID
agm017808536
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
178.98
ų
Cell a
3.9822
Å
Cell b
5.6499
Å
Cell c
7.9549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cr3
Mn
10.00 · 62.5%
Cr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-148.0640
eV
Raw total energy
-148.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.9147
Total magnetisation
3.9853
μB

Additional Information

Prototype ID

A3B5_346_spg63

Decomposition

MnCr15 Mn

Computed at

2024-10-21 15:06:23.746996

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: agm017808536).

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 agm017808536
data_agm017808536
_cell_length_a     3.98220
_cell_length_b     5.64987
_cell_length_c     7.95486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.97583
_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 0.00000 0.63203 0.50000 1.00000
  Mn2 Mn 0.00000 0.11630 0.50000 1.00000
  Mn3 Mn 0.00000 0.36043 0.74907 1.00000
  Mn4 Mn 0.50000 0.63957 0.75093 1.00000
  Mn5 Mn 0.50000 0.88370 0.00000 1.00000
  Mn6 Mn 0.50000 0.36797 0.00000 1.00000
  Mn7 Mn 0.50000 0.63957 0.24907 1.00000
  Mn8 Mn 0.00000 0.36043 0.25093 1.00000
  Mn9 Mn 0.50000 0.37602 0.50000 1.00000
  Mn10 Mn 0.00000 0.62398 0.00000 1.00000
  Cr1 Cr 0.50000 0.87233 0.50000 1.00000
  Cr2 Cr 0.00000 0.86696 0.75472 1.00000
  Cr3 Cr 0.50000 0.13304 0.74528 1.00000
  Cr4 Cr 0.00000 0.12767 0.00000 1.00000
  Cr5 Cr 0.50000 0.13304 0.25472 1.00000
  Cr6 Cr 0.00000 0.86696 0.24528 1.00000
Get direct link