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CaLaTbMoO6

Alexandria ALEX

Alex-ID: agm011488024 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaLaTbMoO6
Alex-ID
agm011488024
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.49
ų
Cell a
5.7182
Å
Cell b
5.9120
Å
Cell c
8.3863
Å
α angle
90.65
°
β angle
90.25
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaTbMoO6
Ca
2.00 · 10.0%
La
2.00 · 10.0%
Tb
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-3.2872
eV/atom
Corrected total energy
-170.0280
eV
Raw total energy
-154.5385
eV

Electronic Structure

Indirect band gap
1.5615
eV
Direct band gap
1.6864
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

CaLa2MoO6 CaMoO3 Tb2O3

Computed at

2024-05-05 01:15:23.769494

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: agm011488024).

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 agm011488024
data_agm011488024
_cell_length_a     5.71818
_cell_length_b     5.91203
_cell_length_c     8.38635
_cell_angle_alpha  90.64545
_cell_angle_beta   90.24743
_cell_angle_gamma  89.86758
_cell_volume       283.48799
_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
  Ca1 Ca 0.00729 0.04397 0.75314 1.00000
  Ca2 Ca 0.99271 0.95603 0.24686 1.00000
  La1 La 0.49149 0.55541 0.74907 1.00000
  La2 La 0.50851 0.44459 0.25093 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.78913 0.18651 0.06165 1.00000
  O2 O 0.69988 0.67792 0.45215 1.00000
  O3 O 0.21087 0.81349 0.93835 1.00000
  O4 O 0.30012 0.32208 0.54785 1.00000
  O5 O 0.67245 0.70260 0.05347 1.00000
  O6 O 0.81788 0.21266 0.43258 1.00000
  O7 O 0.32755 0.29740 0.94653 1.00000
  O8 O 0.18212 0.78734 0.56742 1.00000
  O9 O 0.61543 0.95158 0.75786 1.00000
  O10 O 0.89090 0.44136 0.74193 1.00000
  O11 O 0.38457 0.04842 0.24214 1.00000
  O12 O 0.10910 0.55864 0.25807 1.00000
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