Navigation

HEAS Data Platform · Materials Science Database

Sr4ErMoWO12

Alexandria ALEX

Alex-ID: agm011015347 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sr4ErMoWO12
Alex-ID
agm011015347
Elements
5
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
269.31
ų
Cell a
9.9424
Å
Cell b
9.9424
Å
Cell c
9.9424
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ErMoWO12
Sr
4.00 · 21.1%
Er
1.00 · 5.3%
Mo
1.00 · 5.3%
W
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-2.8908
eV/atom
Corrected total energy
-149.5283
eV
Raw total energy
-133.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7580
Total magnetisation
0.8115
μB

Additional Information

Prototype ID

ABCD4E12_0_spg160

Decomposition

ErO2 Sr3WO6 SrMoO4

Computed at

2024-04-23 02:41:02.032890

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: agm011015347).

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 agm011015347
data_agm011015347
_cell_length_a     9.94238
_cell_length_b     9.94238
_cell_length_c     9.94238
_cell_angle_alpha  33.68273
_cell_angle_beta   33.68273
_cell_angle_gamma  33.68273
_cell_volume       269.31076
_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 0.28354 0.28354 0.28354 1.00000
  Sr2 Sr 0.71586 0.71586 0.71586 1.00000
  Sr3 Sr 0.14002 0.14002 0.14002 1.00000
  Sr4 Sr 0.86303 0.86303 0.86303 1.00000
  Er1 Er 0.99999 0.99999 0.99999 1.00000
  Mo1 Mo 0.42547 0.42547 0.42547 1.00000
  W1 W 0.57642 0.57642 0.57642 1.00000
  O1 O 0.62133 0.12639 0.62133 1.00000
  O2 O 0.12639 0.62133 0.62133 1.00000
  O3 O 0.62133 0.62133 0.12639 1.00000
  O4 O 0.37771 0.87359 0.37771 1.00000
  O5 O 0.87359 0.37771 0.37771 1.00000
  O6 O 0.37771 0.37771 0.87359 1.00000
  O7 O 0.77758 0.30801 0.77758 1.00000
  O8 O 0.30801 0.77758 0.77758 1.00000
  O9 O 0.77758 0.77758 0.30801 1.00000
  O10 O 0.22338 0.68778 0.22338 1.00000
  O11 O 0.68778 0.22338 0.22338 1.00000
  O12 O 0.22338 0.22338 0.68778 1.00000
Get direct link