Navigation

HEAS Data Platform · Materials Science Database

SrLaMgIrO6

Alexandria ALEX

Alex-ID: agm011399337 · Space group: Cm (#8)

Basic Information

Formula
SrLaMgIrO6
Alex-ID
agm011399337
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.48
ų
Cell a
5.6038
Å
Cell b
5.6170
Å
Cell c
5.6377
Å
α angle
60.72
°
β angle
60.26
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaMgIrO6
Sr
1.00 · 10.0%
La
1.00 · 10.0%
Mg
1.00 · 10.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-2.7193
eV/atom
Corrected total energy
-74.0146
eV
Raw total energy
-69.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
3.7080
Total magnetisation
2.0372
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

SrLaMgIrO6

Computed at

2024-04-10 04:54:45.141338

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: agm011399337).

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 agm011399337
data_agm011399337
_cell_length_a     5.60381
_cell_length_b     5.61699
_cell_length_c     5.63766
_cell_angle_alpha  60.72236
_cell_angle_beta   60.25502
_cell_angle_gamma  60.09148
_cell_volume       126.48221
_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 0.24908 0.24633 0.25539 1.00000
  La1 La 0.74916 0.76185 0.73798 1.00000
  Mg1 Mg 0.99959 0.00117 0.99946 1.00000
  Ir1 Ir 0.49989 0.49967 0.50067 1.00000
  O1 O 0.71021 0.78075 0.30353 1.00000
  O2 O 0.78503 0.20548 0.70624 1.00000
  O3 O 0.74267 0.34273 0.16962 1.00000
  O4 O 0.25839 0.67552 0.81265 1.00000
  O5 O 0.20325 0.78060 0.30610 1.00000
  O6 O 0.30274 0.20589 0.70835 1.00000
Get direct link