Navigation

HEAS Data Platform · Materials Science Database

Sr4MgMn2Ga2O11

Alexandria ALEX

Alex-ID: agm005223803 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4MgMn2Ga2O11
Alex-ID
agm005223803
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.60
ų
Cell a
6.0584
Å
Cell b
6.1280
Å
Cell c
8.6689
Å
α angle
104.52
°
β angle
105.91
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MgMn2Ga2O11
Sr
4.00 · 20.0%
Mg
1.00 · 5.0%
Mn
2.00 · 10.0%
Ga
2.00 · 10.0%
O
11.00 · 55.0%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-2.5711
eV/atom
Corrected total energy
-138.7135
eV
Raw total energy
-127.6266
eV

Electronic Structure

Indirect band gap
0.8873
eV
Direct band gap
0.8943
eV
DOS at Fermi level
-0.1044
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

AB2C2D4E11_9_spg1

Decomposition

Sr2MnGaO5 MgO

Computed at

2023-05-08 08:21:14.727435

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: agm005223803).

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 agm005223803
data_agm005223803
_cell_length_a     6.05842
_cell_length_b     6.12802
_cell_length_c     8.66887
_cell_angle_alpha  104.51649
_cell_angle_beta   105.91004
_cell_angle_gamma  104.94115
_cell_volume       280.59689
_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 0.88970 0.37880 0.76068 1.00000
  Sr2 Sr 0.40644 0.88335 0.78337 1.00000
  Sr3 Sr 0.60506 0.21535 0.29891 1.00000
  Sr4 Sr 0.21167 0.57112 0.23531 1.00000
  Mg1 Mg 0.91390 0.90209 0.25473 1.00000
  Mn1 Mn 0.78365 0.76168 0.52235 1.00000
  Mn2 Mn 0.23526 0.29236 0.53365 1.00000
  Ga1 Ga 0.51104 0.47674 0.98533 1.00000
  Ga2 Ga 0.99838 0.97991 0.98217 1.00000
  O1 O 0.82603 0.93570 0.75623 1.00000
  O2 O 0.46495 0.28909 0.76443 1.00000
  O3 O 0.67919 0.62403 0.26987 1.00000
  O4 O 0.88516 0.15160 0.13617 1.00000
  O5 O 0.27251 0.00918 0.38347 1.00000
  O6 O 0.04849 0.54725 0.56188 1.00000
  O7 O 0.90896 0.07042 0.49355 1.00000
  O8 O 0.48861 0.51503 0.49687 1.00000
  O9 O 0.31575 0.66124 0.98034 1.00000
  O10 O 0.31467 0.18592 0.02809 1.00000
  O11 O 0.87155 0.68009 0.02260 1.00000
Get direct link