Sr6Ce2Ho(MoO6)3

Alexandria ALEX

Alex-ID: agm010892271 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr6Ce2Ho(MoO6)3

Alex-ID

agm010892271

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

444.19

Å³

Cell a

5.9403

Cell b

8.4919

Cell c

10.2185

α angle

114.42

β angle

107.34

γ angle

89.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Ce2Ho(MoO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0285

eV/atom

Formation energy

-3.1163

eV/atom

Corrected total energy

-241.8126

Raw total energy

-218.5783

Electronic Structure

Indirect band gap

0.6787

Direct band gap

0.6815

DOS at Fermi level

-0.7262

Total magnetisation

-1.0002

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Sr2CeO4 Sr2HoMoO6 CeO2 SrMoO3

Computed at

2025-02-18 03:09:46

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: agm010892271).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010892271
data_agm010892271
_cell_length_a     5.94033
_cell_length_b     8.49190
_cell_length_c     10.21846
_cell_angle_alpha  114.42163
_cell_angle_beta   107.33666
_cell_angle_gamma  89.44062
_cell_volume       444.19211
_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
  Sr1 Sr 0.34497 0.59876 0.67329 1.00000
  Sr2 Sr 0.01785 0.25273 0.99762 1.00000
  Sr3 Sr 0.66865 0.91169 0.31518 1.00000
  Sr4 Sr 0.99318 0.74735 0.00517 1.00000
  Sr5 Sr 0.65169 0.39881 0.32250 1.00000
  Sr6 Sr 0.32717 0.08587 0.68388 1.00000
  Ce1 Ce 0.83395 0.83190 0.66490 1.00000
  Ce2 Ce 0.17059 0.16882 0.33852 1.00000
  Ho1 Ho 0.49355 0.49961 0.99673 1.00000
  Mo1 Mo 0.50360 1.00000 0.00091 1.00000
  Mo2 Mo 0.16491 0.66525 0.33018 1.00000
  Mo3 Mo 0.83236 0.33510 0.66945 1.00000
  O1 O 0.76348 0.55185 0.63101 1.00000
  O2 O 0.43676 0.23468 0.97480 1.00000
  O3 O 0.09776 0.88919 0.30283 1.00000
  O4 O 0.57791 0.76584 0.02792 1.00000
  O5 O 0.23473 0.44684 0.36583 1.00000
  O6 O 0.89917 0.11155 0.69812 1.00000
  O7 O 0.90186 0.23179 0.47787 1.00000
  O8 O 0.25570 0.57008 0.13767 1.00000
  O9 O 0.59327 0.90036 0.79568 1.00000
  O10 O 0.40902 0.09795 0.20466 1.00000
  O11 O 0.74964 0.42781 0.85428 1.00000
  O12 O 0.08362 0.76721 0.52757 1.00000
  O13 O 0.14093 0.88651 0.86435 1.00000
  O14 O 0.47841 0.23318 0.55042 1.00000
  O15 O 0.83579 0.56636 0.21167 1.00000
  O16 O 0.86244 0.12082 0.14159 1.00000
  O17 O 0.17796 0.43701 0.78961 1.00000
  O18 O 0.49908 0.76509 0.44581 1.00000

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