Navigation

HEAS Data Platform · Materials Science Database

Ca6MoO8

Alexandria ALEX

Alex-ID: agm072632290 · Space group: P-1 (#2)

Basic Information

Formula
Ca6MoO8
Alex-ID
agm072632290
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.64
ų
Cell a
5.8019
Å
Cell b
6.2563
Å
Cell c
6.7547
Å
α angle
91.46
°
β angle
90.22
°
γ angle
116.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6MoO8
Ca
6.00 · 40.0%
Mo
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-3.0378
eV/atom
Corrected total energy
-108.0763
eV
Raw total energy
-98.9270
eV

Electronic Structure

Indirect band gap
1.9769
eV
Direct band gap
2.0114
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C8_486_spg2

Decomposition

Ca2MoO4 CaO

Computed at

2024-10-07 00:25:13.113677

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: agm072632290).

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 agm072632290
data_agm072632290
_cell_length_a     5.80194
_cell_length_b     6.25626
_cell_length_c     6.75473
_cell_angle_alpha  91.46456
_cell_angle_beta   90.21767
_cell_angle_gamma  116.33193
_cell_volume       219.64234
_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 0.74112 0.49813 0.85732 1.00000
  Ca2 Ca 0.48457 0.94907 0.73572 1.00000
  Ca3 Ca 0.89047 0.70677 0.41922 1.00000
  Ca4 Ca 0.25888 0.50187 0.14268 1.00000
  Ca5 Ca 0.51543 0.05093 0.26428 1.00000
  Ca6 Ca 0.10953 0.29323 0.58078 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.84399 0.87514 0.70789 1.00000
  O2 O 0.15601 0.12486 0.29211 1.00000
  O3 O 0.69013 0.72926 0.12747 1.00000
  O4 O 0.71655 0.30325 0.54227 1.00000
  O5 O 0.18519 0.78543 0.98912 1.00000
  O6 O 0.30987 0.27074 0.87253 1.00000
  O7 O 0.28345 0.69675 0.45773 1.00000
  O8 O 0.81481 0.21457 0.01088 1.00000
Get direct link