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Mn5Cr4

Alexandria ALEX

Alex-ID: agm034157642 · Space group: P1 (#1)

Basic Information

Formula
Mn5Cr4
Alex-ID
agm034157642
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.59
ų
Cell a
4.9117
Å
Cell b
6.3082
Å
Cell c
6.8907
Å
α angle
100.51
°
β angle
89.89
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cr4
Mn
10.00 · 55.6%
Cr
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-167.6319
eV
Raw total energy
-167.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.9248
Total magnetisation
6.3921
μB

Additional Information

Prototype ID

A4B5_814_spg1

Decomposition

MnCr15 Mn

Computed at

2024-10-22 13:17:38.892275

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: agm034157642).

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 agm034157642
data_agm034157642
_cell_length_a     4.91174
_cell_length_b     6.30820
_cell_length_c     6.89066
_cell_angle_alpha  100.51436
_cell_angle_beta   89.88998
_cell_angle_gamma  104.93848
_cell_volume       202.59355
_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 0.90468 0.62797 0.37109 1.00000
  Mn2 Mn 0.12856 0.28934 0.48383 1.00000
  Mn3 Mn 0.80441 0.29618 0.82479 1.00000
  Mn4 Mn 0.52116 0.96135 0.93293 1.00000
  Mn5 Mn 0.02509 0.96639 0.94246 1.00000
  Mn6 Mn 0.69314 0.95752 0.27122 1.00000
  Mn7 Mn 0.46759 0.30022 0.16113 1.00000
  Mn8 Mn 0.07897 0.63079 0.70949 1.00000
  Mn9 Mn 0.57398 0.61887 0.70738 1.00000
  Mn10 Mn 0.24525 0.62141 0.04998 1.00000
  Cr1 Cr 0.19982 0.96416 0.26494 1.00000
  Cr2 Cr 0.35675 0.96553 0.59798 1.00000
  Cr3 Cr 0.85445 0.95545 0.60455 1.00000
  Cr4 Cr 0.95451 0.29012 0.15127 1.00000
  Cr5 Cr 0.74528 0.63462 0.03811 1.00000
  Cr6 Cr 0.29942 0.29335 0.82062 1.00000
  Cr7 Cr 0.64388 0.29768 0.49278 1.00000
  Cr8 Cr 0.40232 0.62559 0.38203 1.00000
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