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HEAS Data Platform · Materials Science Database

Ta2Mn4O9

Alexandria ALEX

Alex-ID: agm005245458 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Ta2Mn4O9
Alex-ID
agm005245458
Elements
3
Sites
30
Space group
Cc (#9)
Crystal system
monoclinic
Volume
362.99
ų
Cell a
5.7040
Å
Cell b
5.7040
Å
Cell c
13.4116
Å
α angle
87.56
°
β angle
87.56
°
γ angle
56.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn4O9
Ta
4.00 · 13.3%
Mn
8.00 · 26.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-2.6612
eV/atom
Corrected total energy
-289.8514
eV
Raw total energy
-263.7633
eV

Electronic Structure

Indirect band gap
2.6603
eV
Direct band gap
2.6966
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

A2B4C9_20_spg9

Decomposition

Ta2Mn4O9

Computed at

2023-05-15 06:50:09.611213

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: agm005245458).

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 agm005245458
data_agm005245458
_cell_length_a     5.70399
_cell_length_b     5.70399
_cell_length_c     13.41157
_cell_angle_alpha  87.55764
_cell_angle_beta   87.55764
_cell_angle_gamma  56.39201
_cell_volume       362.98844
_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 0.99043 0.02229 0.99540 1.00000
  Ta2 Ta 0.66196 0.67694 0.17088 1.00000
  Ta3 Ta 0.67694 0.66196 0.67088 1.00000
  Ta4 Ta 0.02229 0.99043 0.49540 1.00000
  Mn1 Mn 0.35194 0.34135 0.33710 1.00000
  Mn2 Mn 0.36652 0.39139 0.09860 1.00000
  Mn3 Mn 0.73557 0.70630 0.42888 1.00000
  Mn4 Mn 0.05234 0.05335 0.26150 1.00000
  Mn5 Mn 0.05335 0.05234 0.76150 1.00000
  Mn6 Mn 0.34135 0.35194 0.83710 1.00000
  Mn7 Mn 0.39139 0.36652 0.59860 1.00000
  Mn8 Mn 0.70630 0.73557 0.92888 1.00000
  O1 O 0.36763 0.62183 0.23025 1.00000
  O2 O 0.39388 0.77776 0.03979 1.00000
  O3 O 0.85432 0.25175 0.12047 1.00000
  O4 O 0.44185 0.06560 0.20393 1.00000
  O5 O 0.89499 0.51892 0.28558 1.00000
  O6 O 0.70345 0.92964 0.57748 1.00000
  O7 O 0.92964 0.70345 0.07748 1.00000
  O8 O 0.77835 0.07512 0.37974 1.00000
  O9 O 0.17503 0.58721 0.46794 1.00000
  O10 O 0.77776 0.39388 0.53979 1.00000
  O11 O 0.25175 0.85432 0.62047 1.00000
  O12 O 0.01194 0.28998 0.91367 1.00000
  O13 O 0.28998 0.01194 0.41367 1.00000
  O14 O 0.06560 0.44185 0.70393 1.00000
  O15 O 0.51892 0.89499 0.78558 1.00000
  O16 O 0.07512 0.77835 0.87974 1.00000
  O17 O 0.58721 0.17503 0.96794 1.00000
  O18 O 0.62183 0.36763 0.73025 1.00000
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