Tb8Ta5Mn3O28
Alexandria ALEXAlex-ID: agm017362871 · Space group: C2 (#5)
Basic Information
Formula
Tb8Ta5Mn3O28
Alex-ID
agm017362871
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
572.54
ų
Cell a
7.5575
Å
Cell b
7.5575
Å
Cell c
11.7434
Å
α angle
80.82
°
β angle
99.18
°
γ angle
119.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ta5Mn3O28
Tb
8.00 · 18.2%
Ta
5.00 · 11.4%
Mn
3.00 · 6.8%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.5334
eV/atom
Corrected total energy
-418.1283
eV
Raw total energy
-393.4216
eV
Electronic Structure
Indirect band gap
1.2466
eV
Direct band gap
1.4179
eV
DOS at Fermi level
-0.0056
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
Tb8Ta5Mn3O28
Computed at
2024-12-28 19:14:07
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: agm017362871).
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 agm017362871
data_agm017362871
_cell_length_a 7.55751
_cell_length_b 7.55751
_cell_length_c 11.74335
_cell_angle_alpha 80.81663
_cell_angle_beta 99.18337
_cell_angle_gamma 119.71293
_cell_volume 572.53759
_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
Tb1 Tb 0.50497 0.25796 0.75785 1.00000
Tb2 Tb 0.25796 0.50497 0.24215 1.00000
Tb3 Tb 0.50782 0.74631 0.75607 1.00000
Tb4 Tb 0.74631 0.50782 0.24393 1.00000
Tb5 Tb 0.75356 0.98707 0.27411 1.00000
Tb6 Tb 0.98707 0.75356 0.72589 1.00000
Tb7 Tb 0.24131 0.00815 0.21353 1.00000
Tb8 Tb 0.00815 0.24131 0.78647 1.00000
Ta1 Ta 0.62709 0.12764 0.50376 1.00000
Ta2 Ta 0.12764 0.62709 0.49624 1.00000
Ta3 Ta 0.37257 0.87668 0.99208 1.00000
Ta4 Ta 0.87668 0.37257 0.00792 1.00000
Ta5 Ta 0.13211 0.13211 0.50000 1.00000
Mn1 Mn 0.43791 0.43791 0.00000 1.00000
Mn2 Mn 0.57144 0.57144 0.50000 1.00000
Mn3 Mn 0.86388 0.86388 0.00000 1.00000
O1 O 0.85462 0.87948 0.83232 1.00000
O2 O 0.87948 0.85462 0.16768 1.00000
O3 O 0.13667 0.12121 0.66860 1.00000
O4 O 0.12121 0.13667 0.33140 1.00000
O5 O 0.43416 0.22318 0.53337 1.00000
O6 O 0.22318 0.43416 0.46663 1.00000
O7 O 0.54833 0.76512 0.95977 1.00000
O8 O 0.76512 0.54833 0.04023 1.00000
O9 O 0.57503 0.16797 0.96580 1.00000
O10 O 0.16797 0.57503 0.03420 1.00000
O11 O 0.42688 0.83194 0.52885 1.00000
O12 O 0.83194 0.42688 0.47115 1.00000
O13 O 0.12963 0.55187 0.66312 1.00000
O14 O 0.55187 0.12963 0.33688 1.00000
O15 O 0.86742 0.44814 0.83703 1.00000
O16 O 0.44814 0.86742 0.16297 1.00000
O17 O 0.40593 0.35675 0.16892 1.00000
O18 O 0.35675 0.40593 0.83108 1.00000
O19 O 0.59023 0.64265 0.33230 1.00000
O20 O 0.64265 0.59023 0.66770 1.00000
O21 O 0.68947 0.11662 0.67814 1.00000
O22 O 0.11662 0.68947 0.32186 1.00000
O23 O 0.31237 0.89028 0.81641 1.00000
O24 O 0.89028 0.31237 0.18359 1.00000
O25 O 0.83674 0.05454 0.47573 1.00000
O26 O 0.05454 0.83674 0.52427 1.00000
O27 O 0.17257 0.95041 0.02091 1.00000
O28 O 0.95041 0.17257 0.97909 1.00000
