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CeSc2MoO8

Alexandria ALEX

Alex-ID: agm004902808 · Space group: Cmmm (#65)

Basic Information

Formula
CeSc2MoO8
Alex-ID
agm004902808
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
155.71
ų
Cell a
4.8453
Å
Cell b
4.8438
Å
Cell c
6.6350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc2MoO8
Ce
1.00 · 8.3%
Sc
2.00 · 16.7%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-3.2658
eV/atom
Corrected total energy
-108.2831
eV
Raw total energy
-99.1338
eV

Electronic Structure

Indirect band gap
1.6045
eV
Direct band gap
1.6716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Sc2(MoO4)3 CeO2 Sc2O3

Computed at

2023-01-07 17:48:24.730090

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: agm004902808).

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 agm004902808
data_agm004902808
_cell_length_a     4.84534
_cell_length_b     4.84385
_cell_length_c     6.63505
_cell_angle_alpha  89.99929
_cell_angle_beta   90.00030
_cell_angle_gamma  90.77186
_cell_volume       155.71111
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50002 0.50001 0.75544 1.00000
  Sc2 Sc 0.49998 0.49999 0.24456 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19166 0.80773 0.21493 1.00000
  O2 O 0.71163 0.71224 0.00001 1.00000
  O3 O 0.80835 0.19230 0.21492 1.00000
  O4 O 0.80834 0.19227 0.78507 1.00000
  O5 O 0.28837 0.28776 0.99999 1.00000
  O6 O 0.19165 0.80770 0.78508 1.00000
  O7 O 0.68570 0.68631 0.49999 1.00000
  O8 O 0.31430 0.31369 0.50001 1.00000
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