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Sr4MgMn2(GaO5)2

Alexandria ALEX

Alex-ID: agm005236222 · Space group: P1 (#1)

Basic Information

Formula
Sr4MgMn2(GaO5)2
Alex-ID
agm005236222
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
310.48
ų
Cell a
6.1010
Å
Cell b
6.5959
Å
Cell c
8.7820
Å
α angle
68.21
°
β angle
71.17
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MgMn2(GaO5)2
Sr
4.00 · 21.1%
Mg
1.00 · 5.3%
Mn
2.00 · 10.5%
Ga
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-2.6003
eV/atom
Corrected total energy
-131.7388
eV
Raw total energy
-121.3542
eV

Electronic Structure

Indirect band gap
1.4249
eV
Direct band gap
1.6032
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_64_spg1

Decomposition

SrMnO2 Sr3Ga4O9 MgO SrO

Computed at

2023-05-07 22:39:29.605529

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: agm005236222).

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 agm005236222
data_agm005236222
_cell_length_a     6.10098
_cell_length_b     6.59595
_cell_length_c     8.78195
_cell_angle_alpha  68.20586
_cell_angle_beta   71.17474
_cell_angle_gamma  81.76081
_cell_volume       310.47692
_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 0.57648 0.18895 0.78723 1.00000
  Sr2 Sr 0.39119 0.76921 0.21807 1.00000
  Sr3 Sr 0.17404 0.76529 0.74352 1.00000
  Sr4 Sr 0.87020 0.39920 0.20290 1.00000
  Mg1 Mg 0.38603 0.30226 0.14955 1.00000
  Mn1 Mn 0.62909 0.62651 0.87368 1.00000
  Mn2 Mn 0.95791 0.01927 0.02422 1.00000
  Ga1 Ga 0.82084 0.63224 0.47700 1.00000
  Ga2 Ga 0.18057 0.33324 0.54116 1.00000
  O1 O 0.71145 0.29464 0.00265 1.00000
  O2 O 0.19467 0.11946 0.11585 1.00000
  O3 O 0.77412 0.83630 0.92559 1.00000
  O4 O 0.27960 0.60748 0.02693 1.00000
  O5 O 0.56788 0.61550 0.66378 1.00000
  O6 O 0.42818 0.34336 0.34920 1.00000
  O7 O 0.21286 0.13113 0.74366 1.00000
  O8 O 0.78161 0.76931 0.26584 1.00000
  O9 O 0.89279 0.31998 0.50276 1.00000
  O10 O 0.10620 0.64095 0.52212 1.00000
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