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SrEr2O6

Alexandria ALEX

Alex-ID: agm097935264 · Space group: P1 (#1)

Basic Information

Formula
SrEr2O6
Alex-ID
agm097935264
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.32
ų
Cell a
4.4086
Å
Cell b
4.3072
Å
Cell c
7.5108
Å
α angle
79.74
°
β angle
74.87
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEr2O6
Sr
1.00 · 11.1%
Er
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-2.9424
eV/atom
Corrected total energy
-67.0457
eV
Raw total energy
-62.8320
eV

Electronic Structure

Indirect band gap
2.9929
eV
Direct band gap
3.0805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3577_spg10

Decomposition

SrO3 Er2O3

Computed at

2025-04-07 05:41:48

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: agm097935264).

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 agm097935264
data_agm097935264
_cell_length_a     4.40862
_cell_length_b     4.30725
_cell_length_c     7.51077
_cell_angle_alpha  79.74018
_cell_angle_beta   74.86623
_cell_angle_gamma  89.96431
_cell_volume       135.31654
_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 0.00831 0.65139 0.73221 1.00000
  Er1 Er 0.39624 0.06461 0.97397 1.00000
  Er2 Er 0.74725 0.07030 0.30986 1.00000
  O1 O 0.44092 0.59469 0.88692 1.00000
  O2 O 0.46874 0.39175 0.50968 1.00000
  O3 O 0.88586 0.09634 0.99622 1.00000
  O4 O 0.26102 0.99956 0.27791 1.00000
  O5 O 0.50269 0.08672 0.63502 1.00000
  O6 O 0.78898 0.54463 0.42820 1.00000
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