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Ca2SmO7

Alexandria ALEX

Alex-ID: agm044302713 · Space group: P-1 (#2)

Basic Information

Formula
Ca2SmO7
Alex-ID
agm044302713
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.17
ų
Cell a
3.5451
Å
Cell b
3.9326
Å
Cell c
9.7984
Å
α angle
89.00
°
β angle
85.49
°
γ angle
76.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmO7
Ca
2.00 · 20.0%
Sm
1.00 · 10.0%
O
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-2.3471
eV/atom
Corrected total energy
-66.9066
eV
Raw total energy
-61.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.1666
Total magnetisation
0.5308
μB

Additional Information

Prototype ID

AB2C7_25_spg8

Decomposition

SmO2 CaO8 CaO

Computed at

2024-09-23 02:51:50.376725

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: agm044302713).

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 agm044302713
data_agm044302713
_cell_length_a     3.54505
_cell_length_b     3.93264
_cell_length_c     9.79842
_cell_angle_alpha  88.99977
_cell_angle_beta   85.49456
_cell_angle_gamma  76.05099
_cell_volume       132.16565
_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
  Ca1 Ca 0.99370 0.46819 0.66644 1.00000
  Ca2 Ca 0.00630 0.53181 0.33356 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33827 0.82694 0.78207 1.00000
  O2 O 0.40093 0.94987 0.24954 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.66173 0.17306 0.21793 1.00000
  O5 O 0.91594 0.41513 0.94466 1.00000
  O6 O 0.08406 0.58487 0.05534 1.00000
  O7 O 0.59907 0.05013 0.75046 1.00000
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