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Ba2TlMo2O7

Alexandria ALEX

Alex-ID: agm005261464 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2TlMo2O7
Alex-ID
agm005261464
Elements
4
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.33
ų
Cell a
3.9792
Å
Cell b
3.9792
Å
Cell c
14.4834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlMo2O7
Ba
2.00 · 16.7%
Tl
1.00 · 8.3%
Mo
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3464
eV/atom
Formation energy
-2.1092
eV/atom
Corrected total energy
-87.8920
eV
Raw total energy
-75.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5066
Total magnetisation
3.2596
μB

Additional Information

Prototype ID

AB2C2D7_99_spg123

Decomposition

BaMoO4 BaMoO3 Tl

Computed at

2023-05-05 08:22:27.893428

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: agm005261464).

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 agm005261464
data_agm005261464
_cell_length_a     3.97916
_cell_length_b     3.97916
_cell_length_c     14.48344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.32642
_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 0.50000 0.50000 0.68228 1.00000
  Ba2 Ba 0.50000 0.50000 0.31772 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.83200 1.00000
  Mo2 Mo 0.00000 0.00000 0.16800 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.83889 1.00000
  O3 O 0.50000 0.00000 0.83889 1.00000
  O4 O 0.00000 0.50000 0.16111 1.00000
  O5 O 0.50000 0.00000 0.16111 1.00000
  O6 O 0.00000 0.00000 0.69483 1.00000
  O7 O 0.00000 0.00000 0.30517 1.00000
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