Navigation

HEAS Data Platform · Materials Science Database

Eu5(MoO6)2

Alexandria ALEX

Alex-ID: agm005226797 · Space group: C2/m (#12)

Basic Information

Formula
Eu5(MoO6)2
Alex-ID
agm005226797
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.12
ų
Cell a
7.0334
Å
Cell b
7.0334
Å
Cell c
7.7723
Å
α angle
73.79
°
β angle
73.79
°
γ angle
49.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu5(MoO6)2
Eu
5.00 · 26.3%
Mo
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-2.8802
eV/atom
Corrected total energy
-187.2561
eV
Raw total energy
-171.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
42.7861
Total magnetisation
18.6619
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Eu3MoO7 Eu2Mo2O7 Eu3MoO6

Computed at

2023-05-08 00:08:02.630144

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: agm005226797).

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 agm005226797
data_agm005226797
_cell_length_a     7.03338
_cell_length_b     7.03338
_cell_length_c     7.77235
_cell_angle_alpha  73.79223
_cell_angle_beta   73.79223
_cell_angle_gamma  49.72452
_cell_volume       279.11604
_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
  Eu1 Eu 0.69386 0.69386 0.63554 1.00000
  Eu2 Eu 0.30614 0.30614 0.36446 1.00000
  Eu3 Eu 0.68629 0.68629 0.17736 1.00000
  Eu4 Eu 0.31371 0.31371 0.82264 1.00000
  Eu5 Eu 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.22510 0.77490 0.00000 1.00000
  Mo2 Mo 0.77490 0.22510 0.00000 1.00000
  O1 O 0.09852 0.58929 0.07559 1.00000
  O2 O 0.58929 0.09852 0.07559 1.00000
  O3 O 0.90148 0.41071 0.92441 1.00000
  O4 O 0.41071 0.90148 0.92441 1.00000
  O5 O 0.90469 0.40798 0.42190 1.00000
  O6 O 0.40798 0.90469 0.42190 1.00000
  O7 O 0.09531 0.59202 0.57810 1.00000
  O8 O 0.59202 0.09531 0.57810 1.00000
  O9 O 0.99801 0.99801 0.19531 1.00000
  O10 O 0.00199 0.00199 0.80469 1.00000
  O11 O 0.49916 0.49916 0.17310 1.00000
  O12 O 0.50084 0.50084 0.82690 1.00000
Get direct link