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SrHoTmMoO6

Alexandria ALEX

Alex-ID: agm011623976 · Space group: P-1 (#2)

Basic Information

Formula
SrHoTmMoO6
Alex-ID
agm011623976
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.40
ų
Cell a
5.6843
Å
Cell b
5.9220
Å
Cell c
8.0936
Å
α angle
90.23
°
β angle
90.73
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHoTmMoO6
Sr
2.00 · 10.0%
Ho
2.00 · 10.0%
Tm
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-3.3188
eV/atom
Corrected total energy
-169.0161
eV
Raw total energy
-153.5266
eV

Electronic Structure

Indirect band gap
1.5945
eV
Direct band gap
1.5945
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

SrMoO3 Ho2O3 Tm2O3

Computed at

2024-04-23 14:46:44.450503

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: agm011623976).

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 agm011623976
data_agm011623976
_cell_length_a     5.68428
_cell_length_b     5.92202
_cell_length_c     8.09360
_cell_angle_alpha  90.22675
_cell_angle_beta   90.73105
_cell_angle_gamma  90.72984
_cell_volume       272.40357
_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 0.51672 0.55575 0.25158 1.00000
  Sr2 Sr 0.48328 0.44425 0.74842 1.00000
  Ho1 Ho 0.98068 0.05722 0.25153 1.00000
  Ho2 Ho 0.01932 0.94278 0.74847 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.19241 0.18627 0.93586 1.00000
  O2 O 0.28635 0.69897 0.55200 1.00000
  O3 O 0.80759 0.81373 0.06414 1.00000
  O4 O 0.71365 0.30103 0.44800 1.00000
  O5 O 0.29865 0.72518 0.93403 1.00000
  O6 O 0.17779 0.18872 0.56357 1.00000
  O7 O 0.70135 0.27482 0.06597 1.00000
  O8 O 0.82221 0.81128 0.43643 1.00000
  O9 O 0.36384 0.97104 0.23794 1.00000
  O10 O 0.09916 0.43633 0.26114 1.00000
  O11 O 0.63616 0.02896 0.76206 1.00000
  O12 O 0.90084 0.56367 0.73886 1.00000
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