Sm6TaAl11O28
Alexandria ALEXAlex-ID: agm021399136 · Space group: C2 (#5)
Basic Information
Formula
Sm6TaAl11O28
Alex-ID
agm021399136
Elements
4
Sites
46
Space group
C2 (#5)
Crystal system
monoclinic
Volume
556.51
ų
Cell a
9.4451
Å
Cell b
9.4451
Å
Cell c
9.9842
Å
α angle
58.26
°
β angle
121.74
°
γ angle
129.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm6TaAl11O28
Sm
6.00 · 13.0%
Ta
1.00 · 2.2%
Al
11.00 · 23.9%
O
28.00 · 60.9%
Energy & Stability
Energy above hull
0.0333
eV/atom
Formation energy
-3.5887
eV/atom
Corrected total energy
-385.3041
eV
Raw total energy
-365.6400
eV
Electronic Structure
Indirect band gap
4.2139
eV
Direct band gap
4.2276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C11D28_0_spg5
Decomposition
Sm3Al5O12 SmTaO4 Al2O3
Computed at
2025-01-21 12:56:53
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: agm021399136).
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 agm021399136
data_agm021399136
_cell_length_a 9.44509
_cell_length_b 9.44509
_cell_length_c 9.98418
_cell_angle_alpha 58.26468
_cell_angle_beta 121.73532
_cell_angle_gamma 129.87391
_cell_volume 556.51485
_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
Sm1 Sm 0.41934 0.00311 0.20751 1.00000
Sm2 Sm 0.42613 0.99591 0.71500 1.00000
Sm3 Sm 0.56497 0.56497 0.50000 1.00000
Sm4 Sm 0.58397 0.58397 0.00000 1.00000
Sm5 Sm 0.00311 0.41934 0.79249 1.00000
Sm6 Sm 0.99591 0.42613 0.28500 1.00000
Ta1 Ta 0.99831 0.99831 0.50000 1.00000
Al1 Al 0.75546 0.99750 0.63464 1.00000
Al2 Al 0.75706 0.00566 0.11762 1.00000
Al3 Al 0.24543 0.23579 0.24282 1.00000
Al4 Al 0.23579 0.24543 0.75718 1.00000
Al5 Al 0.99750 0.75546 0.36536 1.00000
Al6 Al 0.00566 0.75706 0.88238 1.00000
Al7 Al 0.66583 0.32928 0.39864 1.00000
Al8 Al 0.66635 0.33812 0.89524 1.00000
Al9 Al 0.32928 0.66583 0.60136 1.00000
Al10 Al 0.33812 0.66635 0.10476 1.00000
Al11 Al 0.99970 0.99970 0.00000 1.00000
O1 O 0.14194 0.68852 0.57081 1.00000
O2 O 0.14898 0.68286 0.08165 1.00000
O3 O 0.53850 0.85340 0.68949 1.00000
O4 O 0.54460 0.85984 0.18581 1.00000
O5 O 0.30827 0.46227 0.77612 1.00000
O6 O 0.32134 0.45506 0.27037 1.00000
O7 O 0.85340 0.53850 0.31051 1.00000
O8 O 0.85984 0.54460 0.81419 1.00000
O9 O 0.68852 0.14194 0.42919 1.00000
O10 O 0.68286 0.14898 0.91835 1.00000
O11 O 0.46227 0.30827 0.22388 1.00000
O12 O 0.45506 0.32134 0.72963 1.00000
O13 O 0.65990 0.32939 0.57079 1.00000
O14 O 0.67217 0.33420 0.07494 1.00000
O15 O 0.32939 0.65990 0.42921 1.00000
O16 O 0.33420 0.67217 0.92506 1.00000
O17 O 0.14297 0.93003 0.23047 1.00000
O18 O 0.14213 0.91674 0.73354 1.00000
O19 O 0.77111 0.85479 0.57839 1.00000
O20 O 0.78093 0.85869 0.08120 1.00000
O21 O 0.08399 0.22655 0.54875 1.00000
O22 O 0.07247 0.21726 0.04818 1.00000
O23 O 0.85479 0.77111 0.42161 1.00000
O24 O 0.85869 0.78093 0.91880 1.00000
O25 O 0.93003 0.14297 0.76953 1.00000
O26 O 0.91674 0.14213 0.26646 1.00000
O27 O 0.22655 0.08399 0.45125 1.00000
O28 O 0.21726 0.07247 0.95182 1.00000
