Ba2TbMoO6
Alexandria ALEXAlex-ID: agm011081069 · Space group: P-1 (#2)
Basic Information
Formula
Ba2TbMoO6
Alex-ID
agm011081069
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
776.66
ų
Cell a
6.0058
Å
Cell b
6.0529
Å
Cell c
24.8178
Å
α angle
83.79
°
β angle
83.26
°
γ angle
60.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbMoO6
Ba
10.00 · 20.0%
Tb
5.00 · 10.0%
Mo
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1058
eV/atom
Corrected total energy
-400.5799
eV
Raw total energy
-361.8562
eV
Electronic Structure
Indirect band gap
1.0700
eV
Direct band gap
1.0700
eV
DOS at Fermi level
-0.0171
Total magnetisation
5.0000
μB
Additional Information
Prototype ID
ABC2D6_2692_spg12
Decomposition
Ba2TbMoO6
Computed at
2024-08-18 12:36:34.884738
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: agm011081069).
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 agm011081069
data_agm011081069
_cell_length_a 6.00580
_cell_length_b 6.05289
_cell_length_c 24.81779
_cell_angle_alpha 83.78892
_cell_angle_beta 83.25733
_cell_angle_gamma 60.26344
_cell_volume 776.65898
_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 0.24142 0.75060 0.25075 1.00000
Ba2 Ba 0.06033 0.55026 0.84987 1.00000
Ba3 Ba 0.85504 0.34975 0.44969 1.00000
Ba4 Ba 0.64897 0.14761 0.04997 1.00000
Ba5 Ba 0.44749 0.95035 0.65046 1.00000
Ba6 Ba 0.93967 0.44974 0.15013 1.00000
Ba7 Ba 0.75858 0.24940 0.74925 1.00000
Ba8 Ba 0.55251 0.04965 0.34954 1.00000
Ba9 Ba 0.35103 0.85239 0.95003 1.00000
Ba10 Ba 0.14496 0.65025 0.55031 1.00000
Tb1 Tb 0.59755 0.09847 0.19962 1.00000
Tb2 Tb 0.19728 0.70119 0.40056 1.00000
Tb3 Tb 0.80272 0.29881 0.59944 1.00000
Tb4 Tb 0.40245 0.90153 0.80038 1.00000
Tb5 Tb 0.00000 0.50000 0.00000 1.00000
Mo1 Mo 0.29578 0.79895 0.10006 1.00000
Mo2 Mo 0.10288 0.59987 0.70002 1.00000
Mo3 Mo 0.89712 0.40013 0.29998 1.00000
Mo4 Mo 0.70422 0.20105 0.89994 1.00000
Mo5 Mo 0.50000 0.00000 0.50000 1.00000
O1 O 0.73426 0.73560 0.25319 1.00000
O2 O 0.56196 0.53744 0.85389 1.00000
O3 O 0.35594 0.33664 0.45354 1.00000
O4 O 0.15103 0.13550 0.05343 1.00000
O5 O 0.94017 0.93538 0.65328 1.00000
O6 O 0.43804 0.46256 0.14611 1.00000
O7 O 0.26574 0.26440 0.74681 1.00000
O8 O 0.05983 0.06462 0.34672 1.00000
O9 O 0.84897 0.86450 0.94657 1.00000
O10 O 0.64406 0.66336 0.54646 1.00000
O11 O 0.01051 0.56261 0.35114 1.00000
O12 O 0.59451 0.15299 0.55222 1.00000
O13 O 0.21626 0.76208 0.75130 1.00000
O14 O 0.80379 0.35101 0.95218 1.00000
O15 O 0.39014 0.95237 0.15195 1.00000
O16 O 0.78374 0.23792 0.24870 1.00000
O17 O 0.40549 0.84701 0.44778 1.00000
O18 O 0.98949 0.43739 0.64886 1.00000
O19 O 0.60986 0.04763 0.84805 1.00000
O20 O 0.19621 0.64899 0.04782 1.00000
O21 O 0.57043 0.51418 0.34337 1.00000
O22 O 0.14960 0.11798 0.54222 1.00000
O23 O 0.77629 0.71395 0.74353 1.00000
O24 O 0.35531 0.32193 0.94240 1.00000
O25 O 0.94511 0.91796 0.14242 1.00000
O26 O 0.64469 0.67807 0.05760 1.00000
O27 O 0.22371 0.28605 0.25647 1.00000
O28 O 0.85040 0.88202 0.45778 1.00000
O29 O 0.42957 0.48582 0.65663 1.00000
O30 O 0.05489 0.08204 0.85758 1.00000
