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Ba3SrCe2(MoO6)2

Alexandria ALEX

Alex-ID: agm010782276 · Space group: P1 (#1)

Basic Information

Formula
Ba3SrCe2(MoO6)2
Alex-ID
agm010782276
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.06
ų
Cell a
6.0580
Å
Cell b
6.0827
Å
Cell c
10.4667
Å
α angle
90.51
°
β angle
106.48
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrCe2(MoO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Ce
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-3.1205
eV/atom
Corrected total energy
-162.8962
eV
Raw total energy
-147.4067
eV

Electronic Structure

Indirect band gap
0.8916
eV
Direct band gap
0.8916
eV
DOS at Fermi level
-0.1332
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ba2CeMoO6 SrMoO3 Sr2CeO4 CeO2

Computed at

2025-03-05 09:41:04

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: agm010782276).

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 agm010782276
data_agm010782276
_cell_length_a     6.05796
_cell_length_b     6.08274
_cell_length_c     10.46672
_cell_angle_alpha  90.50937
_cell_angle_beta   106.48260
_cell_angle_gamma  120.25098
_cell_volume       314.06388
_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 0.75565 0.37760 0.12502 1.00000
  Ba2 Ba 0.74839 0.88075 0.62474 1.00000
  Ba3 Ba 0.24602 0.12062 0.37431 1.00000
  Sr1 Sr 0.24991 0.61060 0.87693 1.00000
  Ce1 Ce 0.00123 0.00002 0.99712 1.00000
  Ce2 Ce 0.00057 0.50098 0.50266 1.00000
  Mo1 Mo 0.50084 0.75009 0.24815 1.00000
  Mo2 Mo 0.49998 0.25129 0.75234 1.00000
  O1 O 0.29860 0.41715 0.10688 1.00000
  O2 O 0.29183 0.91145 0.61399 1.00000
  O3 O 0.70686 0.09032 0.38540 1.00000
  O4 O 0.68475 0.58726 0.88654 1.00000
  O5 O 0.24466 0.57279 0.36767 1.00000
  O6 O 0.25858 0.04568 0.86566 1.00000
  O7 O 0.75911 0.93012 0.13099 1.00000
  O8 O 0.73630 0.42729 0.63469 1.00000
  O9 O 0.75591 0.64009 0.35765 1.00000
  O10 O 0.79766 0.16691 0.85958 1.00000
  O11 O 0.24262 0.85935 0.14046 1.00000
  O12 O 0.22055 0.35965 0.64924 1.00000
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