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SrErTaMnO6

Alexandria ALEX

Alex-ID: agm011339072 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrErTaMnO6
Alex-ID
agm011339072
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.54
ų
Cell a
5.6621
Å
Cell b
5.6749
Å
Cell c
5.7185
Å
α angle
60.49
°
β angle
60.63
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrErTaMnO6
Sr
1.00 · 10.0%
Er
1.00 · 10.0%
Ta
1.00 · 10.0%
Mn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-3.2931
eV/atom
Corrected total energy
-89.9548
eV
Raw total energy
-84.0602
eV

Electronic Structure

Indirect band gap
2.7224
eV
Direct band gap
2.7224
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Sr2Ta2O7 Er2O3 MnO

Computed at

2024-05-31 21:17:23.617893

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: agm011339072).

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 agm011339072
data_agm011339072
_cell_length_a     5.66212
_cell_length_b     5.67488
_cell_length_c     5.71851
_cell_angle_alpha  60.49038
_cell_angle_beta   60.63000
_cell_angle_gamma  60.52493
_cell_volume       131.53765
_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
  Sr1 Sr 0.73611 0.74171 0.76472 1.00000
  Er1 Er 0.28499 0.21781 0.28373 1.00000
  Ta1 Ta 0.49868 0.50180 0.50168 1.00000
  Mn1 Mn 0.00537 0.99380 0.00421 1.00000
  O1 O 0.67402 0.81501 0.29924 1.00000
  O2 O 0.31352 0.64296 0.20741 1.00000
  O3 O 0.87163 0.28240 0.25957 1.00000
  O4 O 0.17703 0.79278 0.67412 1.00000
  O5 O 0.63398 0.30271 0.83213 1.00000
  O6 O 0.30467 0.20902 0.67319 1.00000
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