Navigation

HEAS Data Platform · Materials Science Database

Y4Ta3MnO14

Alexandria ALEX

Alex-ID: agm021002664 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4Ta3MnO14
Alex-ID
agm021002664
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
282.97
ų
Cell a
7.3364
Å
Cell b
7.3364
Å
Cell c
7.3364
Å
α angle
60.60
°
β angle
60.60
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ta3MnO14
Y
4.00 · 18.2%
Ta
3.00 · 13.6%
Mn
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-3.4974
eV/atom
Corrected total energy
-216.9365
eV
Raw total energy
-205.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0986
eV
DOS at Fermi level
3.6605
Total magnetisation
4.7133
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

Y3TaO7 YTaO4 Mn MnO

Computed at

2024-12-07 12:38:18.759472

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: agm021002664).

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 agm021002664
data_agm021002664
_cell_length_a     7.33638
_cell_length_b     7.33638
_cell_length_c     7.33638
_cell_angle_alpha  60.59656
_cell_angle_beta   60.59656
_cell_angle_gamma  60.59656
_cell_volume       282.97128
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37686 0.37686 0.37686 1.00000
  O2 O 0.62314 0.62314 0.62314 1.00000
  O3 O 0.33058 0.90324 0.33058 1.00000
  O4 O 0.90265 0.36237 0.90265 1.00000
  O5 O 0.33058 0.33058 0.90324 1.00000
  O6 O 0.90265 0.90265 0.36237 1.00000
  O7 O 0.36237 0.90265 0.90265 1.00000
  O8 O 0.90324 0.33058 0.33058 1.00000
  O9 O 0.66942 0.09676 0.66942 1.00000
  O10 O 0.09735 0.63763 0.09735 1.00000
  O11 O 0.66942 0.66942 0.09676 1.00000
  O12 O 0.09735 0.09735 0.63763 1.00000
  O13 O 0.63763 0.09735 0.09735 1.00000
  O14 O 0.09676 0.66942 0.66942 1.00000
Get direct link