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TaMn2O5

Alexandria ALEX

Alex-ID: agm005950657 · Space group: Cmcm (#63)

Basic Information

Formula
TaMn2O5
Alex-ID
agm005950657
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.72
ų
Cell a
3.8574
Å
Cell b
5.5245
Å
Cell c
10.6021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn2O5
Ta
2.00 · 12.5%
Mn
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-2.5831
eV/atom
Corrected total energy
-151.2947
eV
Raw total energy
-137.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.7765
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

Ta2MnO6 Mn3O4

Computed at

2023-09-02 23:35:38

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: agm005950657).

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 agm005950657
data_agm005950657
_cell_length_a     3.85745
_cell_length_b     5.52452
_cell_length_c     10.60208
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  110.43354
_cell_volume       211.71956
_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 0.83495 0.66991 0.75000 1.00000
  Ta2 Ta 0.16505 0.33009 0.25000 1.00000
  Mn1 Mn 0.85571 0.71142 0.44509 1.00000
  Mn2 Mn 0.85571 0.71142 0.05491 1.00000
  Mn3 Mn 0.14429 0.28858 0.55491 1.00000
  Mn4 Mn 0.14429 0.28858 0.94509 1.00000
  O1 O 0.96455 0.92910 0.87673 1.00000
  O2 O 0.96455 0.92910 0.62327 1.00000
  O3 O 0.29145 0.58290 0.41481 1.00000
  O4 O 0.29145 0.58290 0.08519 1.00000
  O5 O 0.71497 0.42993 0.25000 1.00000
  O6 O 0.28503 0.57007 0.75000 1.00000
  O7 O 0.70855 0.41710 0.58519 1.00000
  O8 O 0.70855 0.41710 0.91481 1.00000
  O9 O 0.03545 0.07090 0.12327 1.00000
  O10 O 0.03545 0.07090 0.37673 1.00000
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