Navigation

HEAS Data Platform · Materials Science Database

Y5Mg(MoO6)2

Alexandria ALEX

Alex-ID: agm005287946 · Space group: P1 (#1)

Basic Information

Formula
Y5Mg(MoO6)2
Alex-ID
agm005287946
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.98
ų
Cell a
6.1247
Å
Cell b
6.5750
Å
Cell c
7.8638
Å
α angle
104.26
°
β angle
95.56
°
γ angle
112.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Mg(MoO6)2
Y
5.00 · 25.0%
Mg
1.00 · 5.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-3.2464
eV/atom
Corrected total energy
-179.9977
eV
Raw total energy
-164.5082
eV

Electronic Structure

Indirect band gap
1.8901
eV
Direct band gap
1.9711
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C5D12_18_spg8

Decomposition

Y3MoO7 Y3MoO6 MgO MoO2

Computed at

2024-10-14 10:42:08

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: agm005287946).

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 agm005287946
data_agm005287946
_cell_length_a     6.12469
_cell_length_b     6.57503
_cell_length_c     7.86376
_cell_angle_alpha  104.26307
_cell_angle_beta   95.56233
_cell_angle_gamma  112.08838
_cell_volume       277.97774
_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
  Y1 Y 0.52342 0.97864 0.50859 1.00000
  Y2 Y 0.21354 0.33341 0.78239 1.00000
  Y3 Y 0.75023 0.60399 0.19179 1.00000
  Y4 Y 0.79445 0.58030 0.66326 1.00000
  Y5 Y 0.16504 0.33947 0.36072 1.00000
  Mg1 Mg 0.22613 0.62114 0.13429 1.00000
  Mo1 Mo 0.72563 0.98492 0.98779 1.00000
  Mo2 Mo 0.24044 0.98877 0.99664 1.00000
  O1 O 0.96566 0.98795 0.80436 1.00000
  O2 O 0.98709 0.96491 0.17345 1.00000
  O3 O 0.49440 0.93699 0.18291 1.00000
  O4 O 0.48288 0.00578 0.81003 1.00000
  O5 O 0.62271 0.67225 0.44298 1.00000
  O6 O 0.91091 0.28562 0.55465 1.00000
  O7 O 0.40717 0.27846 0.56212 1.00000
  O8 O 0.34509 0.36511 0.09625 1.00000
  O9 O 0.09781 0.62093 0.89385 1.00000
  O10 O 0.60890 0.62977 0.89866 1.00000
  O11 O 0.87863 0.32596 0.11737 1.00000
  O12 O 0.15363 0.69005 0.38254 1.00000
Get direct link