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SmTa(PbO3)2

Alexandria ALEX

Alex-ID: agm004968643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SmTa(PbO3)2
Alex-ID
agm004968643
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
302.60
ų
Cell a
5.9492
Å
Cell b
6.0126
Å
Cell c
8.4597
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa(PbO3)2
Sm
2.00 · 10.0%
Ta
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-2.7466
eV/atom
Corrected total energy
-162.4171
eV
Raw total energy
-153.9896
eV

Electronic Structure

Indirect band gap
2.5690
eV
Direct band gap
2.5690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

SmTaO4 PbO

Computed at

2022-07-31 07:18:06.002745

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: agm004968643).

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 agm004968643
data_agm004968643
_cell_length_a     5.94919
_cell_length_b     6.01258
_cell_length_c     8.45970
_cell_angle_alpha  90.00001
_cell_angle_beta   90.01041
_cell_angle_gamma  90.00000
_cell_volume       302.60304
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00632 0.97193 0.24817 1.00000
  Pb2 Pb 0.50632 0.52807 0.74817 1.00000
  Pb3 Pb 0.99368 0.02807 0.75183 1.00000
  Pb4 Pb 0.49368 0.47193 0.25183 1.00000
  O1 O 0.27363 0.68847 0.04498 1.00000
  O2 O 0.77363 0.81153 0.54498 1.00000
  O3 O 0.72637 0.31153 0.95502 1.00000
  O4 O 0.22637 0.18847 0.45502 1.00000
  O5 O 0.31848 0.72213 0.45602 1.00000
  O6 O 0.81848 0.77787 0.95602 1.00000
  O7 O 0.68152 0.27787 0.54398 1.00000
  O8 O 0.18152 0.22213 0.04398 1.00000
  O9 O 0.91301 0.51987 0.23049 1.00000
  O10 O 0.41301 0.98013 0.73049 1.00000
  O11 O 0.08699 0.48013 0.76951 1.00000
  O12 O 0.58699 0.01987 0.26951 1.00000
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