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MnCr4

Alexandria ALEX

Alex-ID: agm005409164 · Space group: I4/mmm (#139)

Basic Information

Formula
MnCr4
Alex-ID
agm005409164
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.52
ų
Cell a
5.5685
Å
Cell b
5.5685
Å
Cell c
5.5685
Å
α angle
140.77
°
β angle
140.77
°
γ angle
56.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr4
Mn
1.00 · 20.0%
Cr
4.00 · 80.0%

Energy & Stability

Energy above hull
0.7434
eV/atom
Formation energy
0.7294
eV/atom
Corrected total energy
-44.0163
eV
Raw total energy
-44.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3374
Total magnetisation
2.9510
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

MnCr15 Mn

Computed at

2023-03-17 12:54:27.872606

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: agm005409164).

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 agm005409164
data_agm005409164
_cell_length_a     5.56849
_cell_length_b     5.56849
_cell_length_c     5.56849
_cell_angle_alpha  140.76588
_cell_angle_beta   140.76588
_cell_angle_gamma  56.69224
_cell_volume       68.51549
_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 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.61515 0.61515 0.00000 1.00000
  Cr3 Cr 0.38485 0.38485 0.00000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
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