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PmSmO7

Alexandria ALEX

Alex-ID: agm085773055 · Space group: P1 (#1)

Basic Information

Formula
PmSmO7
Alex-ID
agm085773055
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.92
ų
Cell a
4.1960
Å
Cell b
4.4567
Å
Cell c
7.4524
Å
α angle
71.02
°
β angle
102.03
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmO7
Pm
1.00 · 11.1%
Sm
1.00 · 11.1%
O
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-2.1883
eV/atom
Corrected total energy
-63.8765
eV
Raw total energy
-58.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.7009
Total magnetisation
0.5682
μB

Additional Information

Prototype ID

ABC7_254_spg1

Decomposition

SmO2 PmO8 PmO2

Computed at

2025-02-24 10:54:05

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: agm085773055).

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 agm085773055
data_agm085773055
_cell_length_a     4.19601
_cell_length_b     4.45672
_cell_length_c     7.45237
_cell_angle_alpha  71.01860
_cell_angle_beta   102.02895
_cell_angle_gamma  118.17331
_cell_volume       115.91964
_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
  Pm1 Pm 0.01816 0.87458 0.99075 1.00000
  Sm1 Sm 0.49203 0.16900 0.53822 1.00000
  O1 O 0.37828 0.51824 0.10634 1.00000
  O2 O 0.67148 0.25307 0.89345 1.00000
  O3 O 0.69075 0.14228 0.09149 1.00000
  O4 O 0.34771 0.59123 0.90845 1.00000
  O5 O 0.97809 0.03562 0.66987 1.00000
  O6 O 0.38274 0.69858 0.42889 1.00000
  O7 O 0.04076 0.71739 0.37256 1.00000
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