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Ba2Sm2Mo2PdO12

Alexandria ALEX

Alex-ID: agm010689092 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Sm2Mo2PdO12
Alex-ID
agm010689092
Elements
5
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.64
ų
Cell a
9.6858
Å
Cell b
9.6858
Å
Cell c
9.6858
Å
α angle
34.91
°
β angle
34.91
°
γ angle
34.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm2Mo2PdO12
Ba
2.00 · 10.5%
Sm
2.00 · 10.5%
Mo
2.00 · 10.5%
Pd
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-2.5833
eV/atom
Corrected total energy
-148.7290
eV
Raw total energy
-133.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
5.1783
Total magnetisation
0.3226
μB

Additional Information

Prototype ID

AB2C2D2E12_1_spg166

Decomposition

Sm(PdO2)2 BaMoO4 Sm2O3 Pd

Computed at

2024-06-24 11:36:58.432293

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: agm010689092).

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 agm010689092
data_agm010689092
_cell_length_a     9.68577
_cell_length_b     9.68577
_cell_length_c     9.68577
_cell_angle_alpha  34.90729
_cell_angle_beta   34.90729
_cell_angle_gamma  34.90729
_cell_volume       265.64343
_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 0.13118 0.13118 0.13118 1.00000
  Ba2 Ba 0.86882 0.86882 0.86882 1.00000
  Sm1 Sm 0.30086 0.30086 0.30086 1.00000
  Sm2 Sm 0.69914 0.69914 0.69914 1.00000
  Mo1 Mo 0.42253 0.42253 0.42253 1.00000
  Mo2 Mo 0.57747 0.57747 0.57747 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.61804 0.61804 0.11720 1.00000
  O2 O 0.11720 0.61804 0.61804 1.00000
  O3 O 0.61804 0.11720 0.61804 1.00000
  O4 O 0.38196 0.38196 0.88280 1.00000
  O5 O 0.88280 0.38196 0.38196 1.00000
  O6 O 0.38196 0.88280 0.38196 1.00000
  O7 O 0.77787 0.77787 0.33728 1.00000
  O8 O 0.33728 0.77787 0.77787 1.00000
  O9 O 0.77787 0.33728 0.77787 1.00000
  O10 O 0.22213 0.22213 0.66272 1.00000
  O11 O 0.66272 0.22213 0.22213 1.00000
  O12 O 0.22213 0.66272 0.22213 1.00000
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