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TaMn2CrO6

Alexandria ALEX

Alex-ID: agm053461202 · Space group: P2_1/c (#14)

Basic Information

Formula
TaMn2CrO6
Alex-ID
agm053461202
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
221.58
ų
Cell a
5.2851
Å
Cell b
5.4636
Å
Cell c
9.3098
Å
α angle
90.00
°
β angle
124.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn2CrO6
Ta
2.00 · 10.0%
Mn
4.00 · 20.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-2.5668
eV/atom
Corrected total energy
-190.4650
eV
Raw total energy
-171.2882
eV

Electronic Structure

Indirect band gap
2.0875
eV
Direct band gap
2.0875
eV
DOS at Fermi level
0.0000
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ta2Mn4O9 Ta2MnO6 MnCr2O4

Computed at

2024-12-09 01:24:11.094344

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: agm053461202).

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 agm053461202
data_agm053461202
_cell_length_a     5.28510
_cell_length_b     5.46361
_cell_length_c     9.30978
_cell_angle_alpha  90.00000
_cell_angle_beta   124.48799
_cell_angle_gamma  90.00000
_cell_volume       221.57874
_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
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.73735 0.54976 0.74849 1.00000
  Mn2 Mn 0.73735 0.95024 0.24849 1.00000
  Mn3 Mn 0.26265 0.45024 0.25151 1.00000
  Mn4 Mn 0.26265 0.04976 0.75151 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  O1 O 0.63145 0.80910 0.94203 1.00000
  O2 O 0.63145 0.69090 0.44203 1.00000
  O3 O 0.36855 0.19090 0.05797 1.00000
  O4 O 0.36855 0.30910 0.55797 1.00000
  O5 O 0.25090 0.80551 0.56410 1.00000
  O6 O 0.25090 0.69449 0.06410 1.00000
  O7 O 0.74910 0.19449 0.43590 1.00000
  O8 O 0.74910 0.30551 0.93590 1.00000
  O9 O 0.86752 0.95053 0.75137 1.00000
  O10 O 0.86752 0.54947 0.25137 1.00000
  O11 O 0.13248 0.04947 0.24863 1.00000
  O12 O 0.13248 0.45053 0.74863 1.00000
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