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BaBe(MoO4)2

Alexandria ALEX

Alex-ID: agm004875206 · Space group: R-3 (#148)

Basic Information

Formula
BaBe(MoO4)2
Alex-ID
agm004875206
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
170.43
ų
Cell a
5.0782
Å
Cell b
5.0782
Å
Cell c
8.1751
Å
α angle
71.91
°
β angle
71.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBe(MoO4)2
Ba
1.00 · 8.3%
Be
1.00 · 8.3%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-2.3563
eV/atom
Corrected total energy
-95.2521
eV
Raw total energy
-82.5717
eV

Electronic Structure

Indirect band gap
3.8694
eV
Direct band gap
3.9730
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

MoO3 BaMoO4 BeO

Computed at

2022-08-10 10:52:33.303360

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: agm004875206).

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 agm004875206
data_agm004875206
_cell_length_a     5.07815
_cell_length_b     5.07815
_cell_length_c     8.17511
_cell_angle_alpha  71.90544
_cell_angle_beta   71.90544
_cell_angle_gamma  60.00000
_cell_volume       170.42761
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.26727 0.26727 0.19819 1.00000
  Mo2 Mo 0.73273 0.73273 0.80181 1.00000
  O1 O 0.18834 0.18834 0.43497 1.00000
  O2 O 0.64723 0.24815 0.14259 1.00000
  O3 O 0.81166 0.81166 0.56503 1.00000
  O4 O 0.96203 0.64723 0.14259 1.00000
  O5 O 0.03797 0.35277 0.85741 1.00000
  O6 O 0.24815 0.96203 0.14259 1.00000
  O7 O 0.75185 0.03797 0.85741 1.00000
  O8 O 0.35277 0.75185 0.85741 1.00000
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