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Yb2MgMoO6

Alexandria ALEX

Alex-ID: agm078993375 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Yb2MgMoO6
Alex-ID
agm078993375
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
241.82
ų
Cell a
5.4085
Å
Cell b
5.6928
Å
Cell c
9.5210
Å
α angle
90.00
°
β angle
124.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2MgMoO6
Yb
4.00 · 20.0%
Mg
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-2.9587
eV/atom
Corrected total energy
-149.6285
eV
Raw total energy
-134.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
66.6031
Total magnetisation
3.7150
μB

Additional Information

Prototype ID

ABC2D6_2226_spg4

Decomposition

Yb2MgMoO6

Computed at

2025-01-09 23:22:12

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: agm078993375).

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 agm078993375
data_agm078993375
_cell_length_a     5.40851
_cell_length_b     5.69280
_cell_length_c     9.52097
_cell_angle_alpha  90.00000
_cell_angle_beta   124.41906
_cell_angle_gamma  90.00000
_cell_volume       241.82428
_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
  Yb1 Yb 0.73661 0.56188 0.74962 1.00000
  Yb2 Yb 0.26339 0.43812 0.25038 1.00000
  Yb3 Yb 0.73661 0.93812 0.24962 1.00000
  Yb4 Yb 0.26339 0.06188 0.75038 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  O1 O 0.74238 0.31272 0.94902 1.00000
  O2 O 0.85302 0.54270 0.24585 1.00000
  O3 O 0.36966 0.20189 0.05953 1.00000
  O4 O 0.14698 0.45730 0.75415 1.00000
  O5 O 0.63034 0.70189 0.44047 1.00000
  O6 O 0.85302 0.95730 0.74585 1.00000
  O7 O 0.25762 0.81272 0.55098 1.00000
  O8 O 0.14698 0.04270 0.25415 1.00000
  O9 O 0.63034 0.79811 0.94047 1.00000
  O10 O 0.25762 0.68728 0.05098 1.00000
  O11 O 0.74238 0.18728 0.44902 1.00000
  O12 O 0.36966 0.29811 0.55953 1.00000
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