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BaMo2SeO9

Alexandria ALEX

Alex-ID: agm021739972 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaMo2SeO9
Alex-ID
agm021739972
Elements
4
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
393.60
ų
Cell a
7.5307
Å
Cell b
5.7695
Å
Cell c
9.0600
Å
α angle
89.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMo2SeO9
Ba
2.00 · 7.7%
Mo
4.00 · 15.4%
Se
2.00 · 7.7%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.1297
eV/atom
Corrected total energy
-198.7713
eV
Raw total energy
-172.0061
eV

Electronic Structure

Indirect band gap
3.2350
eV
Direct band gap
3.2488
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D9_19_spg4

Decomposition

BaMo2Se2O11 MoO3 BaMoO4

Computed at

2024-10-25 21:39:22.856932

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: agm021739972).

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 agm021739972
data_agm021739972
_cell_length_a     7.53075
_cell_length_b     5.76946
_cell_length_c     9.06004
_cell_angle_alpha  89.13678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.59900
_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 0.76396 0.71657 0.06552 1.00000
  Ba2 Ba 0.26396 0.28343 0.93448 1.00000
  Mo1 Mo 0.54774 0.19893 0.33159 1.00000
  Mo2 Mo 0.04774 0.80107 0.66841 1.00000
  Mo3 Mo 0.22685 0.76607 0.22397 1.00000
  Mo4 Mo 0.72685 0.23393 0.77603 1.00000
  Se1 Se 0.96159 0.42542 0.43440 1.00000
  Se2 Se 0.46159 0.57458 0.56560 1.00000
  O1 O 0.52888 0.28699 0.14444 1.00000
  O2 O 0.02888 0.71301 0.85556 1.00000
  O3 O 0.71631 0.99160 0.32798 1.00000
  O4 O 0.21631 0.00840 0.67202 1.00000
  O5 O 0.35279 0.01103 0.35845 1.00000
  O6 O 0.85279 0.98897 0.64155 1.00000
  O7 O 0.39842 0.76219 0.09074 1.00000
  O8 O 0.89842 0.23781 0.90926 1.00000
  O9 O 0.55455 0.28875 0.56515 1.00000
  O10 O 0.05455 0.71125 0.43485 1.00000
  O11 O 0.26550 0.52766 0.65734 1.00000
  O12 O 0.76550 0.47234 0.34266 1.00000
  O13 O 0.39711 0.53066 0.37974 1.00000
  O14 O 0.89711 0.46934 0.62026 1.00000
  O15 O 0.60577 0.49546 0.81986 1.00000
  O16 O 0.10577 0.50454 0.18014 1.00000
  O17 O 0.58050 0.02324 0.84987 1.00000
  O18 O 0.08050 0.97676 0.15013 1.00000
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