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CaYTiMoO6

Alexandria ALEX

Alex-ID: agm011490886 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaYTiMoO6
Alex-ID
agm011490886
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
243.98
ų
Cell a
5.7121
Å
Cell b
5.4416
Å
Cell c
9.5566
Å
α angle
55.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYTiMoO6
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
Ti
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-3.2694
eV/atom
Corrected total energy
-179.2681
eV
Raw total energy
-163.7786
eV

Electronic Structure

Indirect band gap
1.6298
eV
Direct band gap
1.6387
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Ca3Ti3(MoO6)2 Y3MoO6

Computed at

2024-04-10 02:14:41.047739

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: agm011490886).

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 agm011490886
data_agm011490886
_cell_length_a     5.71212
_cell_length_b     5.44160
_cell_length_c     9.55664
_cell_angle_alpha  55.21801
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.97529
_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 0.69459 0.23748 0.24921 1.00000
  Ca2 Ca 0.30541 0.23748 0.74921 1.00000
  Y1 Y 0.18420 0.76797 0.25239 1.00000
  Y2 Y 0.81580 0.76797 0.75239 1.00000
  Ti1 Ti 0.74705 0.99982 0.00093 1.00000
  Ti2 Ti 0.25295 0.99982 0.50093 1.00000
  Mo1 Mo 0.74597 0.50049 0.50035 1.00000
  Mo2 Mo 0.25403 0.50049 0.00035 1.00000
  O1 O 0.70826 0.36070 0.76093 1.00000
  O2 O 0.29174 0.36070 0.26093 1.00000
  O3 O 0.45396 0.11330 0.06263 1.00000
  O4 O 0.54604 0.11330 0.56263 1.00000
  O5 O 0.43166 0.75690 0.44383 1.00000
  O6 O 0.56834 0.75690 0.94383 1.00000
  O7 O 0.94564 0.23607 0.05191 1.00000
  O8 O 0.05436 0.23607 0.55191 1.00000
  O9 O 0.96725 0.86914 0.43831 1.00000
  O10 O 0.03275 0.86914 0.93831 1.00000
  O11 O 0.20397 0.65816 0.73950 1.00000
  O12 O 0.79603 0.65816 0.23950 1.00000
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