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Sr4LiMn2(GaO5)2

Alexandria ALEX

Alex-ID: agm005256341 · Space group: P1 (#1)

Basic Information

Formula
Sr4LiMn2(GaO5)2
Alex-ID
agm005256341
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.14
ų
Cell a
5.8536
Å
Cell b
5.5458
Å
Cell c
9.1381
Å
α angle
72.40
°
β angle
108.72
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiMn2(GaO5)2
Sr
4.00 · 21.1%
Li
1.00 · 5.3%
Mn
2.00 · 10.5%
Ga
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-2.6040
eV/atom
Corrected total energy
-132.1281
eV
Raw total energy
-121.7434
eV

Electronic Structure

Indirect band gap
0.5175
eV
Direct band gap
1.1661
eV
DOS at Fermi level
0.0158
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_54_spg1

Decomposition

Sr4Mn2O7 Sr3Ga4O9 SrMnO2 LiGaO2 SrO

Computed at

2023-05-07 23:53:16.290780

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: agm005256341).

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 agm005256341
data_agm005256341
_cell_length_a     5.85363
_cell_length_b     5.54578
_cell_length_c     9.13808
_cell_angle_alpha  72.39583
_cell_angle_beta   108.71988
_cell_angle_gamma  89.81133
_cell_volume       266.13856
_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 0.91617 0.61923 0.81792 1.00000
  Sr2 Sr 0.08722 0.40358 0.23461 1.00000
  Sr3 Sr 0.36294 0.13703 0.78137 1.00000
  Sr4 Sr 0.61273 0.91688 0.20315 1.00000
  Li1 Li 0.96668 0.86343 0.52633 1.00000
  Mn1 Mn 0.49954 0.51325 0.01279 1.00000
  Mn2 Mn 0.00228 0.01038 0.02021 1.00000
  Ga1 Ga 0.37027 0.81277 0.51167 1.00000
  Ga2 Ga 0.68729 0.31602 0.49212 1.00000
  O1 O 0.74730 0.78529 0.99410 1.00000
  O2 O 0.75238 0.26784 0.99156 1.00000
  O3 O 0.24325 0.75997 0.02933 1.00000
  O4 O 0.23947 0.25292 0.01525 1.00000
  O5 O 0.29445 0.65040 0.69834 1.00000
  O6 O 0.68789 0.36299 0.28321 1.00000
  O7 O 0.93359 0.09285 0.65545 1.00000
  O8 O 0.09088 0.85859 0.32927 1.00000
  O9 O 0.66232 0.66022 0.50954 1.00000
  O10 O 0.40289 0.16158 0.50807 1.00000
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