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CaY5(MoO6)2

Alexandria ALEX

Alex-ID: agm005286639 · Space group: P1 (#1)

Basic Information

Formula
CaY5(MoO6)2
Alex-ID
agm005286639
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.55
ų
Cell a
5.9896
Å
Cell b
6.9706
Å
Cell c
7.5817
Å
α angle
104.99
°
β angle
90.31
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY5(MoO6)2
Ca
1.00 · 5.0%
Y
5.00 · 25.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-3.2374
eV/atom
Corrected total energy
-180.2270
eV
Raw total energy
-164.7375
eV

Electronic Structure

Indirect band gap
2.1012
eV
Direct band gap
2.1222
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9959
μB

Additional Information

Prototype ID

AB2C5D12_18_spg8

Decomposition

CaMoO3 Y3MoO6 Y2O3

Computed at

2023-05-08 07:37:24.307432

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: agm005286639).

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 agm005286639
data_agm005286639
_cell_length_a     5.98955
_cell_length_b     6.97065
_cell_length_c     7.58167
_cell_angle_alpha  104.99145
_cell_angle_beta   90.30728
_cell_angle_gamma  114.24755
_cell_volume       276.54707
_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 0.31905 0.66992 0.15936 1.00000
  Y1 Y 0.53627 0.02462 0.52337 1.00000
  Y2 Y 0.78848 0.59681 0.15872 1.00000
  Y3 Y 0.18604 0.35153 0.80344 1.00000
  Y4 Y 0.18538 0.35152 0.36501 1.00000
  Y5 Y 0.82117 0.61851 0.63656 1.00000
  Mo1 Mo 0.74115 0.00831 0.00012 1.00000
  Mo2 Mo 0.25214 0.00306 0.99900 1.00000
  O1 O 0.98217 0.98678 0.19148 1.00000
  O2 O 0.98622 0.99169 0.79445 1.00000
  O3 O 0.51595 0.02065 0.80910 1.00000
  O4 O 0.51019 0.02538 0.21375 1.00000
  O5 O 0.91226 0.30465 0.57239 1.00000
  O6 O 0.58838 0.68929 0.41419 1.00000
  O7 O 0.09536 0.67768 0.41468 1.00000
  O8 O 0.06792 0.64774 0.91189 1.00000
  O9 O 0.39040 0.35093 0.08847 1.00000
  O10 O 0.93512 0.33577 0.09303 1.00000
  O11 O 0.58377 0.67100 0.92474 1.00000
  O12 O 0.41856 0.31304 0.57802 1.00000
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