Ba12Sc3Mn5O24
Alexandria ALEXAlex-ID: agm017155516 · Space group: C2 (#5)
Basic Information
Formula
Ba12Sc3Mn5O24
Alex-ID
agm017155516
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
707.04
ų
Cell a
7.1506
Å
Cell b
7.1506
Å
Cell c
13.9388
Å
α angle
85.41
°
β angle
94.59
°
γ angle
87.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba12Sc3Mn5O24
Ba
12.00 · 27.3%
Sc
3.00 · 6.8%
Mn
5.00 · 11.4%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0337
eV/atom
Formation energy
-2.8637
eV/atom
Corrected total energy
-332.9143
eV
Raw total energy
-307.6550
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.2527
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
A3B5C12D24_0_spg5
Decomposition
Ba3Sc4O9 BaSc2O4 Ba4Mn2O7
Computed at
2025-01-19 23:01:32
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: agm017155516).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017155516
data_agm017155516
_cell_length_a 7.15062
_cell_length_b 7.15062
_cell_length_c 13.93878
_cell_angle_alpha 85.41159
_cell_angle_beta 94.58841
_cell_angle_gamma 87.17938
_cell_volume 707.03781
_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 0.88953 0.88953 0.00000 1.00000
Ba2 Ba 0.88545 0.88545 0.50000 1.00000
Ba3 Ba 0.60659 0.25452 0.81841 1.00000
Ba4 Ba 0.61779 0.24948 0.31882 1.00000
Ba5 Ba 0.24948 0.61779 0.68118 1.00000
Ba6 Ba 0.25452 0.60659 0.18159 1.00000
Ba7 Ba 0.38482 0.74904 0.93301 1.00000
Ba8 Ba 0.38551 0.74709 0.43212 1.00000
Ba9 Ba 0.74904 0.38482 0.06699 1.00000
Ba10 Ba 0.74709 0.38551 0.56788 1.00000
Ba11 Ba 0.11193 0.11819 0.75150 1.00000
Ba12 Ba 0.11819 0.11193 0.24850 1.00000
Sc1 Sc 0.25346 0.25346 0.50000 1.00000
Sc2 Sc 0.74665 0.74848 0.74899 1.00000
Sc3 Sc 0.74848 0.74665 0.25101 1.00000
Mn1 Mn 0.99927 0.50130 0.87499 1.00000
Mn2 Mn 0.00080 0.49894 0.37458 1.00000
Mn3 Mn 0.50130 0.99927 0.12501 1.00000
Mn4 Mn 0.49894 0.00080 0.62542 1.00000
Mn5 Mn 0.25159 0.25159 0.00000 1.00000
O1 O 0.95937 0.23329 0.92056 1.00000
O2 O 0.97487 0.22441 0.42502 1.00000
O3 O 0.27730 0.40817 0.85832 1.00000
O4 O 0.29988 0.38984 0.36578 1.00000
O5 O 0.08367 0.54126 0.00899 1.00000
O6 O 0.09194 0.53078 0.50909 1.00000
O7 O 0.46975 0.90615 0.76064 1.00000
O8 O 0.47298 0.90444 0.26043 1.00000
O9 O 0.60448 0.71032 0.11492 1.00000
O10 O 0.61055 0.70333 0.61524 1.00000
O11 O 0.77407 0.02822 0.67611 1.00000
O12 O 0.77619 0.02438 0.17563 1.00000
O13 O 0.02438 0.77619 0.82437 1.00000
O14 O 0.02822 0.77407 0.32389 1.00000
O15 O 0.71032 0.60448 0.88508 1.00000
O16 O 0.70333 0.61055 0.38476 1.00000
O17 O 0.90444 0.47298 0.73957 1.00000
O18 O 0.90615 0.46975 0.23936 1.00000
O19 O 0.54126 0.08367 0.99101 1.00000
O20 O 0.53078 0.09194 0.49091 1.00000
O21 O 0.38984 0.29988 0.63422 1.00000
O22 O 0.40817 0.27730 0.14168 1.00000
O23 O 0.23329 0.95937 0.07944 1.00000
O24 O 0.22441 0.97487 0.57498 1.00000
