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HEAS Data Platform · Materials Science Database

Ba2MoCl5O

Alexandria ALEX

Alex-ID: agm005167646 · Space group: I4mm (#107)

Basic Information

Formula
Ba2MoCl5O
Alex-ID
agm005167646
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
228.32
ų
Cell a
6.9177
Å
Cell b
6.9177
Å
Cell c
6.9177
Å
α angle
87.33
°
β angle
121.55
°
γ angle
121.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MoCl5O
Ba
2.00 · 22.2%
Mo
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
-2.2573
eV/atom
Corrected total energy
-46.2200
eV
Raw total energy
-41.9867
eV

Electronic Structure

Indirect band gap
1.8806
eV
Direct band gap
2.0292
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

MoCl2 BaCl2 MoO2

Computed at

2023-01-17 17:11:35.614369

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: agm005167646).

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 agm005167646
data_agm005167646
_cell_length_a     6.91769
_cell_length_b     6.91769
_cell_length_c     6.91769
_cell_angle_alpha  87.32962
_cell_angle_beta   121.55353
_cell_angle_gamma  121.55353
_cell_volume       228.31621
_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 0.25113 0.75113 1.00000
  Ba2 Ba 0.50000 0.75113 0.25113 1.00000
  Mo1 Mo 0.00000 0.97954 0.97954 1.00000
  Cl1 Cl 0.51824 0.25780 0.25780 1.00000
  Cl2 Cl 0.48176 0.73955 0.73955 1.00000
  Cl3 Cl 0.00000 0.73955 0.25780 1.00000
  Cl4 Cl 0.00000 0.25780 0.73955 1.00000
  Cl5 Cl 1.00000 0.24152 0.24152 1.00000
  O1 O 0.00000 0.78203 0.78203 1.00000
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