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Ca3DyMg2(MoO6)2

Alexandria ALEX

Alex-ID: agm010845019 · Space group: P1 (#1)

Basic Information

Formula
Ca3DyMg2(MoO6)2
Alex-ID
agm010845019
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.17
ų
Cell a
5.4477
Å
Cell b
5.6390
Å
Cell c
7.8190
Å
α angle
89.70
°
β angle
89.71
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3DyMg2(MoO6)2
Ca
3.00 · 15.0%
Dy
1.00 · 5.0%
Mg
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.9953
eV/atom
Corrected total energy
-154.8665
eV
Raw total energy
-139.3770
eV

Electronic Structure

Indirect band gap
1.3539
eV
Direct band gap
1.4466
eV
DOS at Fermi level
-0.0003
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaMoO3 Ca3MoO6 CaMoO4 MgO Dy2O3

Computed at

2024-05-04 17:26:49.510563

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: agm010845019).

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 agm010845019
data_agm010845019
_cell_length_a     5.44770
_cell_length_b     5.63904
_cell_length_c     7.81898
_cell_angle_alpha  89.70169
_cell_angle_beta   89.71050
_cell_angle_gamma  89.27262
_cell_volume       240.17201
_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 0.98272 0.06162 0.74952 1.00000
  Ca2 Ca 0.50331 0.54630 0.75667 1.00000
  Ca3 Ca 0.01764 0.94080 0.24948 1.00000
  Dy1 Dy 0.48856 0.43818 0.24134 1.00000
  Mg1 Mg 0.99905 0.50001 0.50037 1.00000
  Mg2 Mg 0.50011 0.99514 0.00011 1.00000
  Mo1 Mo 0.99508 0.50218 0.99850 1.00000
  Mo2 Mo 0.50386 0.99764 0.50174 1.00000
  O1 O 0.21739 0.19753 0.44526 1.00000
  O2 O 0.69609 0.30402 0.95970 1.00000
  O3 O 0.79446 0.81270 0.54619 1.00000
  O4 O 0.30575 0.69309 0.05521 1.00000
  O5 O 0.68376 0.28735 0.54761 1.00000
  O6 O 0.19625 0.22167 0.06018 1.00000
  O7 O 0.32190 0.70850 0.44153 1.00000
  O8 O 0.81676 0.79112 0.94807 1.00000
  O9 O 0.09240 0.46315 0.75224 1.00000
  O10 O 0.59730 0.03608 0.25895 1.00000
  O11 O 0.88517 0.53561 0.24976 1.00000
  O12 O 0.40245 0.96730 0.73758 1.00000
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