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ScMo(PbO3)2

Alexandria ALEX

Alex-ID: agm004935342 · Space group: P2_1/c (#14)

Basic Information

Formula
ScMo(PbO3)2
Alex-ID
agm004935342
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
273.89
ų
Cell a
5.7291
Å
Cell b
5.7641
Å
Cell c
8.2939
Å
α angle
90.00
°
β angle
89.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMo(PbO3)2
Sc
2.00 · 10.0%
Mo
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-2.3245
eV/atom
Corrected total energy
-155.1464
eV
Raw total energy
-139.6569
eV

Electronic Structure

Indirect band gap
0.9258
eV
Direct band gap
1.5016
eV
DOS at Fermi level
-0.0183
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

MoPb2O5 MoO2 Sc2O3 PbO

Computed at

2022-07-31 05:24:46.847322

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: agm004935342).

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 agm004935342
data_agm004935342
_cell_length_a     5.72913
_cell_length_b     5.76408
_cell_length_c     8.29395
_cell_angle_alpha  90.00000
_cell_angle_beta   89.76650
_cell_angle_gamma  90.00000
_cell_volume       273.88990
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.99096 0.97160 0.25978 1.00000
  Pb2 Pb 0.49096 0.52840 0.75978 1.00000
  Pb3 Pb 0.00904 0.02840 0.74022 1.00000
  Pb4 Pb 0.50904 0.47160 0.24022 1.00000
  O1 O 0.28905 0.70525 0.01824 1.00000
  O2 O 0.78905 0.79475 0.51824 1.00000
  O3 O 0.71095 0.29475 0.98176 1.00000
  O4 O 0.21095 0.20525 0.48176 1.00000
  O5 O 0.29836 0.73063 0.47875 1.00000
  O6 O 0.79836 0.76937 0.97875 1.00000
  O7 O 0.70164 0.26937 0.52125 1.00000
  O8 O 0.20164 0.23063 0.02125 1.00000
  O9 O 0.95107 0.51287 0.24579 1.00000
  O10 O 0.45107 0.98713 0.74579 1.00000
  O11 O 0.04893 0.48713 0.75421 1.00000
  O12 O 0.54893 0.01287 0.25421 1.00000
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