Sm4PdO7

Alexandria ALEX

Alex-ID: agm003229705 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm4PdO7

Alex-ID

agm003229705

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

352.62

Å³

Cell a

6.9190

Cell b

7.2691

Cell c

7.8993

α angle

110.83

β angle

108.25

γ angle

84.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm4PdO7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0122

eV/atom

Formation energy

-3.3425

eV/atom

Corrected total energy

-197.8095

Raw total energy

-187.9774

Electronic Structure

Indirect band gap

1.0608

Direct band gap

1.0956

DOS at Fermi level

-0.0518

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C7_24_spg2

Decomposition

Sm2O3 Sm(PdO2)2 Pd

Computed at

2021-12-11 10:12:48.444514

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: agm003229705).

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 agm003229705
data_agm003229705
_cell_length_a     6.91895
_cell_length_b     7.26908
_cell_length_c     7.89933
_cell_angle_alpha  110.82838
_cell_angle_beta   108.24912
_cell_angle_gamma  84.35300
_cell_volume       352.61508
_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 0.20745 0.62610 0.21398 1.00000
  Sm2 Sm 0.79255 0.37390 0.78602 1.00000
  Sm3 Sm 0.63443 0.85670 0.14480 1.00000
  Sm4 Sm 0.36557 0.14330 0.85520 1.00000
  Sm5 Sm 0.79002 0.39768 0.26943 1.00000
  Sm6 Sm 0.20998 0.60232 0.73057 1.00000
  Sm7 Sm 0.66508 0.82633 0.62051 1.00000
  Sm8 Sm 0.33492 0.17367 0.37949 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29787 0.92852 0.50582 1.00000
  O2 O 0.70213 0.07148 0.49418 1.00000
  O3 O 0.84693 0.58598 0.09629 1.00000
  O4 O 0.15307 0.41402 0.90371 1.00000
  O5 O 0.49331 0.20862 0.17502 1.00000
  O6 O 0.50669 0.79138 0.82498 1.00000
  O7 O 0.56002 0.65642 0.29755 1.00000
  O8 O 0.43998 0.34358 0.70245 1.00000
  O9 O 0.94305 0.07068 0.25793 1.00000
  O10 O 0.05695 0.92932 0.74207 1.00000
  O11 O 0.26236 0.85707 0.08643 1.00000
  O12 O 0.73764 0.14293 0.91357 1.00000
  O13 O 0.84316 0.53952 0.59968 1.00000
  O14 O 0.15684 0.46048 0.40032 1.00000

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