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TbMoIO4

Alexandria ALEX

Alex-ID: agm005047701 · Space group: C2/m (#12)

Basic Information

Formula
TbMoIO4
Alex-ID
agm005047701
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.91
ų
Cell a
6.5579
Å
Cell b
6.5579
Å
Cell c
7.1347
Å
α angle
76.57
°
β angle
76.57
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMoIO4
Tb
2.00 · 14.3%
Mo
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-2.4405
eV/atom
Corrected total energy
-107.8592
eV
Raw total energy
-95.1789
eV

Electronic Structure

Indirect band gap
0.5890
eV
Direct band gap
0.8202
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_554_spg12

Decomposition

TbMoO4 I

Computed at

2022-07-16 04:12:48.637017

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: agm005047701).

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 agm005047701
data_agm005047701
_cell_length_a     6.55795
_cell_length_b     6.55795
_cell_length_c     7.13471
_cell_angle_alpha  76.57001
_cell_angle_beta   76.57001
_cell_angle_gamma  67.34163
_cell_volume       271.90776
_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 0.24461 0.24461 0.86741 1.00000
  Tb2 Tb 0.75539 0.75539 0.13259 1.00000
  Mo1 Mo 0.63538 0.63538 0.73513 1.00000
  Mo2 Mo 0.36462 0.36462 0.26487 1.00000
  I1 I 0.01749 0.01749 0.24724 1.00000
  I2 I 0.98251 0.98251 0.75276 1.00000
  O1 O 0.30248 0.30248 0.52414 1.00000
  O2 O 0.69752 0.69752 0.47586 1.00000
  O3 O 0.11527 0.49709 0.14828 1.00000
  O4 O 0.53490 0.53490 0.20190 1.00000
  O5 O 0.50291 0.88473 0.85172 1.00000
  O6 O 0.49709 0.11527 0.14828 1.00000
  O7 O 0.46510 0.46510 0.79810 1.00000
  O8 O 0.88473 0.50291 0.85172 1.00000
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