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Ba2Mo(Cl2O)2

Alexandria ALEX

Alex-ID: agm004565014 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Mo(Cl2O)2
Alex-ID
agm004565014
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.72
ų
Cell a
5.4435
Å
Cell b
6.5639
Å
Cell c
6.5639
Å
α angle
67.05
°
β angle
78.53
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mo(Cl2O)2
Ba
2.00 · 22.2%
Mo
1.00 · 11.1%
Cl
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-2.3688
eV/atom
Corrected total energy
-50.9278
eV
Raw total energy
-45.9922
eV

Electronic Structure

Indirect band gap
3.0917
eV
Direct band gap
3.0917
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0383
μB

Additional Information

Prototype ID

AB2C2D4_93_spg12

Decomposition

BaCl2 MoO2

Computed at

2022-06-19 18:10:16.935840

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: agm004565014).

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 agm004565014
data_agm004565014
_cell_length_a     5.44346
_cell_length_b     6.56391
_cell_length_c     6.56391
_cell_angle_alpha  67.04646
_cell_angle_beta   78.52659
_cell_angle_gamma  78.52659
_cell_volume       209.72397
_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 0.18507 0.68143 0.68143 1.00000
  Ba2 Ba 0.81493 0.31857 0.31857 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.29553 0.63685 0.16635 1.00000
  Cl2 Cl 0.70447 0.83365 0.36315 1.00000
  Cl3 Cl 0.70447 0.36315 0.83365 1.00000
  Cl4 Cl 0.29553 0.16635 0.63685 1.00000
  O1 O 0.22830 0.14065 0.14065 1.00000
  O2 O 0.77170 0.85935 0.85935 1.00000
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