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MnCrNiO4

Alexandria ALEX

Alex-ID: agm063396511 · Space group: Imma (#74)

Basic Information

Formula
MnCrNiO4
Alex-ID
agm063396511
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.80
ų
Cell a
6.0041
Å
Cell b
6.0041
Å
Cell c
6.0041
Å
α angle
119.85
°
β angle
119.49
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrNiO4
Mn
2.00 · 14.3%
Cr
2.00 · 14.3%
Ni
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.7706
eV/atom
Corrected total energy
-113.6078
eV
Raw total energy
-96.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.2444
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABCD4_1003_spg44

Decomposition

Mn(Ni3O4)2 MnNiO3 MnCr2O4

Computed at

2025-02-28 03:36:10

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: agm063396511).

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 agm063396511
data_agm063396511
_cell_length_a     6.00414
_cell_length_b     6.00414
_cell_length_c     6.00414
_cell_angle_alpha  119.84943
_cell_angle_beta   119.49391
_cell_angle_gamma  90.56990
_cell_volume       153.80089
_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 0.37314 0.62314 0.75000 1.00000
  Mn2 Mn 0.62686 0.37686 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23641 0.76000 0.02359 1.00000
  O2 O 0.76359 0.78718 0.52359 1.00000
  O3 O 0.23641 0.21282 0.47641 1.00000
  O4 O 0.76359 0.24000 0.97641 1.00000
  O5 O 0.78185 0.75327 0.02859 1.00000
  O6 O 0.22468 0.75327 0.47141 1.00000
  O7 O 0.77532 0.24673 0.52859 1.00000
  O8 O 0.21815 0.24673 0.97141 1.00000
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