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BaCaScMnO6

Alexandria ALEX

Alex-ID: agm011569005 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaCaScMnO6
Alex-ID
agm011569005
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.79
ų
Cell a
5.6717
Å
Cell b
5.6717
Å
Cell c
7.9829
Å
α angle
90.11
°
β angle
90.11
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaScMnO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Sc
2.00 · 10.0%
Mn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-2.8308
eV/atom
Corrected total energy
-154.9671
eV
Raw total energy
-143.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
10.1499
Total magnetisation
8.0199
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

Ba7Ca2Mn5O20 BaO4 Ca2Mn3O8 CaSc2O4

Computed at

2024-06-24 11:38:34.062520

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: agm011569005).

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 agm011569005
data_agm011569005
_cell_length_a     5.67167
_cell_length_b     5.67167
_cell_length_c     7.98287
_cell_angle_alpha  90.11325
_cell_angle_beta   90.11325
_cell_angle_gamma  89.95443
_cell_volume       256.79044
_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 0.00261 0.99739 0.75000 1.00000
  Ba2 Ba 0.99739 0.00261 0.25000 1.00000
  Ca1 Ca 0.51348 0.48652 0.75000 1.00000
  Ca2 Ca 0.48652 0.51348 0.25000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  O1 O 0.23957 0.26030 0.99820 1.00000
  O2 O 0.72382 0.25483 0.47951 1.00000
  O3 O 0.76043 0.73970 0.00180 1.00000
  O4 O 0.27618 0.74517 0.52049 1.00000
  O5 O 0.74517 0.27618 0.02049 1.00000
  O6 O 0.26030 0.23957 0.49820 1.00000
  O7 O 0.25483 0.72382 0.97951 1.00000
  O8 O 0.73970 0.76043 0.50180 1.00000
  O9 O 0.96547 0.48644 0.76055 1.00000
  O10 O 0.51356 0.03453 0.73945 1.00000
  O11 O 0.03453 0.51356 0.23945 1.00000
  O12 O 0.48644 0.96547 0.26055 1.00000
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