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SrLa3Mn2Cr2O12

Alexandria ALEX

Alex-ID: agm005287866 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrLa3Mn2Cr2O12
Alex-ID
agm005287866
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.14
ų
Cell a
5.5583
Å
Cell b
5.6025
Å
Cell c
7.8128
Å
α angle
89.56
°
β angle
89.32
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3Mn2Cr2O12
Sr
1.00 · 5.0%
La
3.00 · 15.0%
Mn
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-2.9439
eV/atom
Corrected total energy
-172.4334
eV
Raw total energy
-156.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1081
eV
DOS at Fermi level
2.7546
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr7Mn4O15 SrLa2Mn3O9 LaCrO3 SrCr2O4 SrCrO4

Computed at

2024-10-14 10:59:22

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: agm005287866).

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 agm005287866
data_agm005287866
_cell_length_a     5.55827
_cell_length_b     5.60252
_cell_length_c     7.81276
_cell_angle_alpha  89.56424
_cell_angle_beta   89.31555
_cell_angle_gamma  88.11546
_cell_volume       243.13653
_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 0.50161 0.00153 0.75324 1.00000
  La1 La 0.00414 0.50520 0.24986 1.00000
  La2 La 0.49666 0.99581 0.24953 1.00000
  La3 La 0.99568 0.49485 0.74133 1.00000
  Mn1 Mn 0.00059 0.99903 0.50017 1.00000
  Mn2 Mn 0.49957 0.50003 0.99905 1.00000
  Cr1 Cr 0.00030 0.99978 0.99795 1.00000
  Cr2 Cr 0.49913 0.49998 0.50041 1.00000
  O1 O 0.27707 0.78590 0.53654 1.00000
  O2 O 0.77611 0.28530 0.04532 1.00000
  O3 O 0.21307 0.29638 0.49092 1.00000
  O4 O 0.71622 0.78096 0.00621 1.00000
  O5 O 0.04381 0.94871 0.25128 1.00000
  O6 O 0.54788 0.45742 0.75572 1.00000
  O7 O 0.78740 0.70320 0.49986 1.00000
  O8 O 0.28273 0.21952 0.01694 1.00000
  O9 O 0.96685 0.05697 0.74762 1.00000
  O10 O 0.45658 0.55299 0.24532 1.00000
  O11 O 0.72143 0.21262 0.45324 1.00000
  O12 O 0.21316 0.70383 0.95949 1.00000
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