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Ba2SrCa3Mn2O10

Alexandria ALEX

Alex-ID: agm010725320 · Space group: C2 (#5)

Basic Information

Formula
Ba2SrCa3Mn2O10
Alex-ID
agm010725320
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
254.24
ų
Cell a
6.6404
Å
Cell b
6.6404
Å
Cell c
7.0233
Å
α angle
77.67
°
β angle
77.67
°
γ angle
116.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrCa3Mn2O10
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Ca
3.00 · 16.7%
Mn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-2.7899
eV/atom
Corrected total energy
-129.6811
eV
Raw total energy
-119.2965
eV

Electronic Structure

Indirect band gap
0.2184
eV
Direct band gap
0.2184
eV
DOS at Fermi level
1.8853
Total magnetisation
6.0316
μB

Additional Information

Prototype ID

AB2C2D3E10_29_spg5

Decomposition

Ba6Mn5O16 Sr3CaMnO6 CaO

Computed at

2024-05-14 20:32:17.588177

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: agm010725320).

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 agm010725320
data_agm010725320
_cell_length_a     6.64042
_cell_length_b     6.64042
_cell_length_c     7.02326
_cell_angle_alpha  77.67126
_cell_angle_beta   77.67126
_cell_angle_gamma  116.17799
_cell_volume       254.24365
_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
  Ba1 Ba 0.49950 0.00200 0.24768 1.00000
  Ba2 Ba 0.99800 0.50050 0.75232 1.00000
  Sr1 Sr 0.53505 0.46495 0.50000 1.00000
  Ca1 Ca 0.03967 0.96033 0.00000 1.00000
  Ca2 Ca 0.96125 0.03875 0.50000 1.00000
  Ca3 Ca 0.46102 0.53898 0.00000 1.00000
  Mn1 Mn 0.50050 0.99930 0.75242 1.00000
  Mn2 Mn 0.00070 0.49950 0.24758 1.00000
  O1 O 0.24991 0.00839 0.64037 1.00000
  O2 O 0.75941 0.51745 0.12798 1.00000
  O3 O 0.23924 0.48458 0.35963 1.00000
  O4 O 0.74506 0.98367 0.86648 1.00000
  O5 O 0.51542 0.76076 0.64037 1.00000
  O6 O 0.01633 0.25494 0.13352 1.00000
  O7 O 0.99161 0.75009 0.35963 1.00000
  O8 O 0.48255 0.24059 0.87202 1.00000
  O9 O 0.75382 0.24618 0.50000 1.00000
  O10 O 0.25097 0.74903 0.00000 1.00000
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