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Ba2Tl2Mo3O10

Alexandria ALEX

Alex-ID: agm005235245 · Space group: Pm (#6)

Basic Information

Formula
Ba2Tl2Mo3O10
Alex-ID
agm005235245
Elements
4
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
277.89
ų
Cell a
3.9831
Å
Cell b
3.9570
Å
Cell c
17.6900
Å
α angle
94.66
°
β angle
90.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl2Mo3O10
Ba
2.00 · 11.8%
Tl
2.00 · 11.8%
Mo
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.4167
eV/atom
Formation energy
-1.8803
eV/atom
Corrected total energy
-122.6187
eV
Raw total energy
-105.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
0.7970
Total magnetisation
3.0098
μB

Additional Information

Prototype ID

A2B2C3D10_37_spg6

Decomposition

BaMoO4 Tl MoO2

Computed at

2023-05-07 15:28:44.450479

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: agm005235245).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005235245
data_agm005235245
_cell_length_a     3.98309
_cell_length_b     3.95698
_cell_length_c     17.69001
_cell_angle_alpha  94.66421
_cell_angle_beta   90.02609
_cell_angle_gamma  90.01650
_cell_volume       277.88919
_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 0.20824 0.17734 0.28161 1.00000
  Ba2 Ba 0.70570 0.92027 0.70941 1.00000
  Tl1 Tl 0.70860 0.78281 0.43137 1.00000
  Tl2 Tl 0.20870 0.28987 0.56228 1.00000
  Mo1 Mo 0.20569 0.46977 0.84963 1.00000
  Mo2 Mo 0.70780 0.63050 0.14510 1.00000
  Mo3 Mo 0.70601 0.67033 0.99003 1.00000
  O1 O 0.70548 0.50348 0.86840 1.00000
  O2 O 0.20346 0.47227 0.73730 1.00000
  O3 O 0.20554 0.99197 0.84394 1.00000
  O4 O 0.70925 0.67444 0.54688 1.00000
  O5 O 0.70572 0.12480 0.99890 1.00000
  O6 O 0.70787 0.13003 0.16841 1.00000
  O7 O 0.70831 0.67305 0.31077 1.00000
  O8 O 0.20772 0.62637 0.14984 1.00000
  O9 O 0.20873 0.10740 0.43100 1.00000
  O10 O 0.20586 0.59790 0.96818 1.00000
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