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Ca2MoO5

Alexandria ALEX

Alex-ID: agm005283490 · Space group: Ima2 (#46)

Basic Information

Formula
Ca2MoO5
Alex-ID
agm005283490
Elements
3
Sites
16
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
234.76
ų
Cell a
8.9432
Å
Cell b
8.9432
Å
Cell c
8.9432
Å
α angle
146.55
°
β angle
143.24
°
γ angle
50.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MoO5
Ca
4.00 · 25.0%
Mo
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
-2.6290
eV/atom
Corrected total energy
-121.3158
eV
Raw total energy
-107.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
1.4740
Total magnetisation
0.8871
μB

Additional Information

Prototype ID

AB2C5_213_spg46

Decomposition

Ca3MoO6 CaMoO4

Computed at

2023-05-07 09:50:49.600413

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: agm005283490).

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 agm005283490
data_agm005283490
_cell_length_a     8.94319
_cell_length_b     8.94319
_cell_length_c     8.94319
_cell_angle_alpha  146.55327
_cell_angle_beta   143.23931
_cell_angle_gamma  50.53989
_cell_volume       234.76157
_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
  Ca1 Ca 0.79315 0.91291 0.01044 1.00000
  Ca2 Ca 0.59753 0.71728 0.01044 1.00000
  Ca3 Ca 0.09753 0.08709 0.88024 1.00000
  Ca4 Ca 0.29315 0.28272 0.88024 1.00000
  Mo1 Mo 0.47889 0.00000 0.47889 1.00000
  Mo2 Mo 0.97889 0.50000 0.47889 1.00000
  O1 O 0.45488 0.01998 0.97486 1.00000
  O2 O 0.95488 0.98002 0.43490 1.00000
  O3 O 0.45793 0.75326 0.41304 1.00000
  O4 O 0.65978 0.24674 0.70467 1.00000
  O5 O 0.95793 0.54489 0.70467 1.00000
  O6 O 0.15978 0.45511 0.41304 1.00000
  O7 O 0.78919 0.77084 0.47046 1.00000
  O8 O 0.69962 0.22916 0.01835 1.00000
  O9 O 0.19962 0.18126 0.47046 1.00000
  O10 O 0.28919 0.81874 0.01835 1.00000
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