Navigation

HEAS Data Platform · Materials Science Database

TaMn(CuO3)2

Alexandria ALEX

Alex-ID: agm004949335 · Space group: P1 (#1)

Basic Information

Formula
TaMn(CuO3)2
Alex-ID
agm004949335
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.96
ų
Cell a
5.1178
Å
Cell b
5.3396
Å
Cell c
5.9695
Å
α angle
57.30
°
β angle
59.72
°
γ angle
59.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn(CuO3)2
Ta
1.00 · 10.0%
Mn
1.00 · 10.0%
Cu
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-1.9230
eV/atom
Corrected total energy
-78.3212
eV
Raw total energy
-72.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1344
eV
DOS at Fermi level
2.4913
Total magnetisation
4.0097
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mn2O3 Ta2O5 CuO

Computed at

2022-07-30 17:48:27.694517

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: agm004949335).

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 agm004949335
data_agm004949335
_cell_length_a     5.11777
_cell_length_b     5.33962
_cell_length_c     5.96949
_cell_angle_alpha  57.30130
_cell_angle_beta   59.72236
_cell_angle_gamma  59.24798
_cell_volume       111.95908
_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 0.33137 0.31406 0.04649 1.00000
  Mn1 Mn 0.81308 0.82966 0.55763 1.00000
  Cu1 Cu 0.51485 0.51326 0.44803 1.00000
  Cu2 Cu 0.01967 0.01541 0.94229 1.00000
  O1 O 0.60965 0.17789 0.24720 1.00000
  O2 O 0.21780 0.92261 0.27855 1.00000
  O3 O 0.92553 0.58565 0.21333 1.00000
  O4 O 0.42627 0.72597 0.79257 1.00000
  O5 O 0.69100 0.14916 0.74277 1.00000
  O6 O 0.11238 0.42793 0.74634 1.00000
Get direct link