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HEAS Data Platform · Materials Science Database

Mn2CrWO6

Alexandria ALEX

Alex-ID: agm004952145 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mn2CrWO6
Alex-ID
agm004952145
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
114.84
ų
Cell a
5.3532
Å
Cell b
5.3078
Å
Cell c
5.5996
Å
α angle
61.25
°
β angle
61.08
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrWO6
Mn
2.00 · 20.0%
Cr
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-2.1169
eV/atom
Corrected total energy
-91.8339
eV
Raw total energy
-77.8944
eV

Electronic Structure

Indirect band gap
1.1996
eV
Direct band gap
1.3650
eV
DOS at Fermi level
-0.0009
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mn3WO6 MnCr2O4 WO2

Computed at

2022-07-29 18:47:09.850212

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: agm004952145).

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 agm004952145
data_agm004952145
_cell_length_a     5.35325
_cell_length_b     5.30782
_cell_length_c     5.59958
_cell_angle_alpha  61.24707
_cell_angle_beta   61.07845
_cell_angle_gamma  60.44954
_cell_volume       114.83903
_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 0.53481 0.53119 0.39412 1.00000
  Mn2 Mn 0.03175 0.03840 0.88911 1.00000
  Cr1 Cr 0.81809 0.81667 0.54660 1.00000
  W1 W 0.31722 0.31741 0.04601 1.00000
  O1 O 0.59152 0.18503 0.26890 1.00000
  O2 O 0.18705 0.96214 0.27771 1.00000
  O3 O 0.95041 0.58807 0.27334 1.00000
  O4 O 0.45009 0.68083 0.77888 1.00000
  O5 O 0.68641 0.08856 0.77387 1.00000
  O6 O 0.09425 0.45331 0.76667 1.00000
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