CsTb(MoO4)2

Alexandria ALEX

Alex-ID: agm003230366 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CsTb(MoO4)2

Alex-ID

agm003230366

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

345.58

Å³

Cell a

7.6276

Cell b

7.6276

Cell c

7.8413

α angle

62.10

β angle

62.10

γ angle

88.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsTb(MoO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0652

eV/atom

Formation energy

-2.5666

eV/atom

Corrected total energy

-195.2326

Raw total energy

-169.8719

Electronic Structure

Indirect band gap

3.0772

Direct band gap

3.0772

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

CsTb(MoO4)2

Computed at

2021-12-11 11:12:37.242252

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: agm003230366).

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 agm003230366
data_agm003230366
_cell_length_a     7.62759
_cell_length_b     7.62759
_cell_length_c     7.84125
_cell_angle_alpha  62.09884
_cell_angle_beta   62.09884
_cell_angle_gamma  88.35141
_cell_volume       345.57958
_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
  Cs1 Cs 0.19257 0.80743 0.75000 1.00000
  Cs2 Cs 0.80743 0.19257 0.25000 1.00000
  Tb1 Tb 0.77214 0.22786 0.75000 1.00000
  Tb2 Tb 0.22786 0.77214 0.25000 1.00000
  Mo1 Mo 0.69299 0.69081 0.76929 1.00000
  Mo2 Mo 0.30701 0.30919 0.23071 1.00000
  Mo3 Mo 0.30919 0.30701 0.73071 1.00000
  Mo4 Mo 0.69081 0.69299 0.26929 1.00000
  O1 O 0.61271 0.75666 0.57224 1.00000
  O2 O 0.38729 0.24334 0.42776 1.00000
  O3 O 0.24334 0.38729 0.92776 1.00000
  O4 O 0.75666 0.61271 0.07224 1.00000
  O5 O 0.37633 0.06776 0.87561 1.00000
  O6 O 0.62367 0.93224 0.12439 1.00000
  O7 O 0.93224 0.62367 0.62439 1.00000
  O8 O 0.06776 0.37633 0.37561 1.00000
  O9 O 0.58712 0.37096 0.96421 1.00000
  O10 O 0.41288 0.62904 0.03579 1.00000
  O11 O 0.62904 0.41288 0.53579 1.00000
  O12 O 0.37096 0.58712 0.46421 1.00000
  O13 O 0.78149 0.94369 0.70776 1.00000
  O14 O 0.21851 0.05631 0.29224 1.00000
  O15 O 0.05631 0.21851 0.79224 1.00000
  O16 O 0.94369 0.78149 0.20776 1.00000

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