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Ta6Mn3CrOs2

Alexandria ALEX

Alex-ID: agm041908705 · Space group: C2/m (#12)

Basic Information

Formula
Ta6Mn3CrOs2
Alex-ID
agm041908705
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.16
ų
Cell a
6.9705
Å
Cell b
6.9705
Å
Cell c
7.6274
Å
α angle
56.73
°
β angle
56.73
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Mn3CrOs2
Ta
6.00 · 50.0%
Mn
3.00 · 25.0%
Cr
1.00 · 8.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-134.1060
eV
Raw total energy
-134.1060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ta2Os Ta6Mn5Os Ta2CrOs Ta2Mn3Os

Computed at

2024-11-01 17:31:06.999077

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: agm041908705).

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 agm041908705
data_agm041908705
_cell_length_a     6.97051
_cell_length_b     6.97051
_cell_length_c     7.62739
_cell_angle_alpha  56.72635
_cell_angle_beta   56.72635
_cell_angle_gamma  36.80808
_cell_volume       181.15963
_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 0.42216 0.42216 0.91371 1.00000
  Ta2 Ta 0.24995 0.24995 0.74134 1.00000
  Ta3 Ta 0.57784 0.57784 0.08629 1.00000
  Ta4 Ta 0.08456 0.08456 0.58476 1.00000
  Ta5 Ta 0.75005 0.75005 0.25866 1.00000
  Ta6 Ta 0.91544 0.91544 0.41524 1.00000
  Mn1 Mn 0.66682 0.66682 0.66742 1.00000
  Mn2 Mn 0.33318 0.33318 0.33258 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.83290 0.83290 0.83444 1.00000
  Os2 Os 0.16710 0.16710 0.16556 1.00000
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