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Sr4CaMn2Ga2O11

Alexandria ALEX

Alex-ID: agm005279588 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Sr4CaMn2Ga2O11
Alex-ID
agm005279588
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
277.61
ų
Cell a
6.0966
Å
Cell b
6.0966
Å
Cell c
8.2940
Å
α angle
73.58
°
β angle
73.58
°
γ angle
96.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaMn2Ga2O11
Sr
4.00 · 20.0%
Ca
1.00 · 5.0%
Mn
2.00 · 10.0%
Ga
2.00 · 10.0%
O
11.00 · 55.0%

Energy & Stability

Energy above hull
0.1956
eV/atom
Formation energy
-2.5441
eV/atom
Corrected total energy
-138.5811
eV
Raw total energy
-127.4942
eV

Electronic Structure

Indirect band gap
0.5007
eV
Direct band gap
0.6923
eV
DOS at Fermi level
-0.0839
Total magnetisation
7.9958
μB

Additional Information

Prototype ID

AB2C2D4E11_6_spg42

Decomposition

Sr2MnGaO5 CaO

Computed at

2023-05-08 07:42:17.478339

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: agm005279588).

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 agm005279588
data_agm005279588
_cell_length_a     6.09665
_cell_length_b     6.09665
_cell_length_c     8.29399
_cell_angle_alpha  73.58374
_cell_angle_beta   73.58374
_cell_angle_gamma  96.26748
_cell_volume       277.60656
_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 0.68128 0.67406 0.74206 1.00000
  Sr2 Sr 0.16854 0.19089 0.69386 1.00000
  Sr3 Sr 0.80911 0.83146 0.30614 1.00000
  Sr4 Sr 0.32594 0.31872 0.25794 1.00000
  Ca1 Ca 0.18216 0.81784 0.00000 1.00000
  Mn1 Mn 0.74104 0.25896 0.50000 1.00000
  Mn2 Mn 0.26703 0.73297 0.50000 1.00000
  Ga1 Ga 0.97581 0.38861 0.01204 1.00000
  Ga2 Ga 0.61139 0.02419 0.98796 1.00000
  O1 O 0.52257 0.04566 0.78611 1.00000
  O2 O 0.19164 0.61122 0.78853 1.00000
  O3 O 0.95434 0.47743 0.21389 1.00000
  O4 O 0.38878 0.80836 0.21147 1.00000
  O5 O 0.48698 0.01413 0.45988 1.00000
  O6 O 0.98587 0.51302 0.54012 1.00000
  O7 O 0.95605 0.04395 0.50000 1.00000
  O8 O 0.52289 0.47711 0.50000 1.00000
  O9 O 0.67613 0.32387 0.00000 1.00000
  O10 O 0.84723 0.86562 0.94568 1.00000
  O11 O 0.13438 0.15277 0.05432 1.00000
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