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Cs2TbCo(MoO4)4

Alexandria ALEX

Alex-ID: agm010254571 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2TbCo(MoO4)4
Alex-ID
agm010254571
Elements
5
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.79
ų
Cell a
10.2080
Å
Cell b
10.2080
Å
Cell c
10.2773
Å
α angle
60.51
°
β angle
60.51
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TbCo(MoO4)4
Cs
2.00 · 8.3%
Tb
1.00 · 4.2%
Co
1.00 · 4.2%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-2.2917
eV/atom
Corrected total energy
-191.1252
eV
Raw total energy
-163.8906
eV

Electronic Structure

Indirect band gap
1.3312
eV
Direct band gap
1.3390
eV
DOS at Fermi level
-0.0010
Total magnetisation
3.8167
μB

Additional Information

Prototype ID

ABC2D4E16_6_spg12

Decomposition

CsO12 Tb2(MoO4)3 Cs2Mo3O10 CsTb(MoO4)2 Co3O4

Computed at

2024-08-24 23:48:51.551590

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: agm010254571).

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 agm010254571
data_agm010254571
_cell_length_a     10.20802
_cell_length_b     10.20802
_cell_length_c     10.27734
_cell_angle_alpha  60.51068
_cell_angle_beta   60.51068
_cell_angle_gamma  33.79397
_cell_volume       510.78579
_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 0.75192 0.75192 0.25628 1.00000
  Cs2 Cs 0.24808 0.24808 0.74372 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.88877 0.88877 0.79593 1.00000
  Mo2 Mo 0.39379 0.39379 0.25816 1.00000
  Mo3 Mo 0.11123 0.11123 0.20407 1.00000
  Mo4 Mo 0.60621 0.60621 0.74184 1.00000
  O1 O 0.78483 0.78483 0.91104 1.00000
  O2 O 0.28920 0.28920 0.34604 1.00000
  O3 O 0.21517 0.21517 0.08896 1.00000
  O4 O 0.71080 0.71080 0.65396 1.00000
  O5 O 0.16454 0.67191 0.67635 1.00000
  O6 O 0.68573 0.17455 0.14738 1.00000
  O7 O 0.67191 0.16454 0.67635 1.00000
  O8 O 0.17455 0.68573 0.14738 1.00000
  O9 O 0.93134 0.93134 0.91767 1.00000
  O10 O 0.41723 0.41723 0.40763 1.00000
  O11 O 0.83546 0.32809 0.32365 1.00000
  O12 O 0.31427 0.82545 0.85262 1.00000
  O13 O 0.32809 0.83546 0.32365 1.00000
  O14 O 0.82545 0.31427 0.85262 1.00000
  O15 O 0.06866 0.06866 0.08233 1.00000
  O16 O 0.58277 0.58277 0.59237 1.00000
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