Navigation

HEAS Data Platform · Materials Science Database

Sr2ErMoO6

Alexandria ALEX

Alex-ID: agm011105345 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2ErMoO6
Alex-ID
agm011105345
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.57
ų
Cell a
5.8220
Å
Cell b
5.9085
Å
Cell c
5.9157
Å
α angle
90.06
°
β angle
120.13
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ErMoO6
Sr
2.00 · 20.0%
Er
1.00 · 10.0%
Mo
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-3.1502
eV/atom
Corrected total energy
-80.0242
eV
Raw total energy
-72.2794
eV

Electronic Structure

Indirect band gap
1.1886
eV
Direct band gap
1.1943
eV
DOS at Fermi level
-0.0013
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

Sr2ErMoO6

Computed at

2024-09-03 21:31:52.834137

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: agm011105345).

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 agm011105345
data_agm011105345
_cell_length_a     5.82202
_cell_length_b     5.90854
_cell_length_c     5.91574
_cell_angle_alpha  90.06276
_cell_angle_beta   120.13215
_cell_angle_gamma  120.43585
_cell_volume       142.56961
_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 0.50362 0.75181 0.76800 1.00000
  Sr2 Sr 0.49638 0.24819 0.23200 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.90256 0.69223 0.19016 1.00000
  O2 O 0.09744 0.30777 0.80984 1.00000
  O3 O 0.90398 0.21056 0.19034 1.00000
  O4 O 0.09602 0.78944 0.80966 1.00000
  O5 O 0.53848 0.26845 0.68423 1.00000
  O6 O 0.46152 0.73155 0.31577 1.00000
Get direct link