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Sr4LiMn2(GaO5)2

Alexandria ALEX

Alex-ID: agm005246364 · Space group: P1 (#1)

Basic Information

Formula
Sr4LiMn2(GaO5)2
Alex-ID
agm005246364
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.05
ų
Cell a
5.6773
Å
Cell b
5.9328
Å
Cell c
9.1017
Å
α angle
107.79
°
β angle
107.51
°
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
0.0985
eV/atom
Formation energy
-2.5265
eV/atom
Corrected total energy
-130.6556
eV
Raw total energy
-120.2710
eV

Electronic Structure

Indirect band gap
0.3769
eV
Direct band gap
0.6300
eV
DOS at Fermi level
0.1345
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_52_spg1

Decomposition

Sr4Mn2O7 Sr3Ga4O9 SrMnO2 LiGaO2 SrO

Computed at

2023-05-07 21:23:43.745657

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: agm005246364).

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 agm005246364
data_agm005246364
_cell_length_a     5.67727
_cell_length_b     5.93277
_cell_length_c     9.10172
_cell_angle_alpha  107.78754
_cell_angle_beta   107.51048
_cell_angle_gamma  89.80929
_cell_volume       277.05400
_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 0.41301 0.88776 0.78210 1.00000
  Sr2 Sr 0.55086 0.21857 0.22875 1.00000
  Sr3 Sr 0.85372 0.33568 0.77472 1.00000
  Sr4 Sr 0.14914 0.66145 0.22319 1.00000
  Li1 Li 0.63700 0.78920 0.15476 1.00000
  Mn1 Mn 0.45283 0.45023 0.94076 1.00000
  Mn2 Mn 0.99438 0.99336 0.99752 1.00000
  Ga1 Ga 0.16227 0.31713 0.49505 1.00000
  Ga2 Ga 0.84305 0.68283 0.51493 1.00000
  O1 O 0.29660 0.79341 0.01458 1.00000
  O2 O 0.77980 0.71594 0.98911 1.00000
  O3 O 0.20670 0.26860 0.00163 1.00000
  O4 O 0.72023 0.20788 0.99734 1.00000
  O5 O 0.36261 0.29773 0.69361 1.00000
  O6 O 0.62970 0.66724 0.31226 1.00000
  O7 O 0.84323 0.88737 0.71031 1.00000
  O8 O 0.16309 0.11391 0.29804 1.00000
  O9 O 0.17647 0.64663 0.49924 1.00000
  O10 O 0.82959 0.35078 0.50782 1.00000
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