Ba4Sc3IrO12
Alexandria ALEXAlex-ID: agm011668698 · Space group: P3m1 (#156)
Basic Information
Formula
Ba4Sc3IrO12
Alex-ID
agm011668698
Elements
4
Sites
60
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
906.32
ų
Cell a
5.9400
Å
Cell b
5.9400
Å
Cell c
29.6605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sc3IrO12
Ba
12.00 · 20.0%
Sc
9.00 · 15.0%
Ir
3.00 · 5.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0347
eV/atom
Formation energy
-3.0163
eV/atom
Corrected total energy
-466.1134
eV
Raw total energy
-440.8310
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
30.1283
Total magnetisation
9.3178
μB
Additional Information
Prototype ID
AB3C4D12_62_spg156
Decomposition
Ba3Sc4O9 Ba3Sc2IrO9 BaO3
Computed at
2024-12-12 21:42:15
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: agm011668698).
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 agm011668698
data_agm011668698
_cell_length_a 5.94000
_cell_length_b 5.94000
_cell_length_c 29.66049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 906.32018
_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 0.33333 0.66667 0.79622 1.00000
Ba2 Ba 0.33333 0.66667 0.30041 1.00000
Ba3 Ba 0.66667 0.33333 0.70448 1.00000
Ba4 Ba 0.66667 0.33333 0.20673 1.00000
Ba5 Ba 0.66667 0.33333 0.53818 1.00000
Ba6 Ba 0.66667 0.33333 0.04050 1.00000
Ba7 Ba 0.33333 0.66667 0.95978 1.00000
Ba8 Ba 0.33333 0.66667 0.45007 1.00000
Ba9 Ba 0.00000 0.00000 0.62078 1.00000
Ba10 Ba 0.00000 0.00000 0.12023 1.00000
Ba11 Ba 0.00000 0.00000 0.87970 1.00000
Ba12 Ba 0.00000 0.00000 0.37708 1.00000
Sc1 Sc 0.66667 0.33333 0.32433 1.00000
Sc2 Sc 0.66667 0.33333 0.92397 1.00000
Sc3 Sc 0.66667 0.33333 0.42334 1.00000
Sc4 Sc 0.33333 0.66667 0.57580 1.00000
Sc5 Sc 0.33333 0.66667 0.07399 1.00000
Sc6 Sc 0.00000 0.00000 0.75017 1.00000
Sc7 Sc 0.00000 0.00000 0.25292 1.00000
Sc8 Sc 0.00000 0.00000 0.99913 1.00000
Sc9 Sc 0.00000 0.00000 0.50160 1.00000
Ir1 Ir 0.33333 0.66667 0.67379 1.00000
Ir2 Ir 0.33333 0.66667 0.17045 1.00000
Ir3 Ir 0.66667 0.33333 0.82692 1.00000
O1 O 0.17375 0.82625 0.71164 1.00000
O2 O 0.17584 0.82416 0.20563 1.00000
O3 O 0.17375 0.34751 0.71164 1.00000
O4 O 0.17584 0.35169 0.20563 1.00000
O5 O 0.65249 0.82625 0.71164 1.00000
O6 O 0.64831 0.82416 0.20563 1.00000
O7 O 0.82638 0.17362 0.78951 1.00000
O8 O 0.83347 0.16653 0.28694 1.00000
O9 O 0.82638 0.65275 0.78951 1.00000
O10 O 0.83347 0.66695 0.28694 1.00000
O11 O 0.34725 0.17362 0.78951 1.00000
O12 O 0.33305 0.16653 0.28694 1.00000
O13 O 0.83552 0.16448 0.95586 1.00000
O14 O 0.83393 0.16607 0.46064 1.00000
O15 O 0.83552 0.67103 0.95586 1.00000
O16 O 0.83393 0.66786 0.46064 1.00000
O17 O 0.32897 0.16448 0.95586 1.00000
O18 O 0.33214 0.16607 0.46064 1.00000
O19 O 0.16251 0.83749 0.54598 1.00000
O20 O 0.16505 0.83495 0.04121 1.00000
O21 O 0.16251 0.32503 0.54598 1.00000
O22 O 0.16505 0.33010 0.04121 1.00000
O23 O 0.67497 0.83749 0.54598 1.00000
O24 O 0.66990 0.83495 0.04121 1.00000
O25 O 0.03210 0.51605 0.63476 1.00000
O26 O 0.03222 0.51611 0.13017 1.00000
O27 O 0.48395 0.51605 0.63476 1.00000
O28 O 0.48389 0.51611 0.13017 1.00000
O29 O 0.48395 0.96790 0.63476 1.00000
O30 O 0.48389 0.96778 0.13017 1.00000
O31 O 0.96835 0.48418 0.86645 1.00000
O32 O 0.97899 0.48950 0.37409 1.00000
O33 O 0.51582 0.48418 0.86645 1.00000
O34 O 0.51050 0.48950 0.37409 1.00000
O35 O 0.51582 0.03165 0.86645 1.00000
O36 O 0.51050 0.02101 0.37409 1.00000
