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MnCr3

Alexandria ALEX

Alex-ID: agm005500568 · Space group: I4/mmm (#139)

Basic Information

Formula
MnCr3
Alex-ID
agm005500568
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.16
ų
Cell a
8.5243
Å
Cell b
8.5243
Å
Cell c
8.5243
Å
α angle
157.04
°
β angle
157.04
°
γ angle
32.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3
Mn
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
0.2470
eV/atom
Corrected total energy
-74.1034
eV
Raw total energy
-74.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
11.3979
Total magnetisation
2.6656
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

MnCr15 Mn

Computed at

2023-03-18 19:00:49.675545

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: agm005500568).

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 agm005500568
data_agm005500568
_cell_length_a     8.52429
_cell_length_b     8.52429
_cell_length_c     8.52429
_cell_angle_alpha  157.04223
_cell_angle_beta   157.04223
_cell_angle_gamma  32.69211
_cell_volume       94.15683
_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 0.37425 0.37425 0.00000 1.00000
  Mn2 Mn 0.62575 0.62575 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.12380 0.12380 0.00000 1.00000
  Cr3 Cr 0.87620 0.87620 0.00000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
  Cr5 Cr 0.25000 0.75000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
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