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AcSm2SeO8

Alexandria ALEX

Alex-ID: agm004900580 · Space group: P2/m (#10)

Basic Information

Formula
AcSm2SeO8
Alex-ID
agm004900580
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
154.75
ų
Cell a
5.1492
Å
Cell b
4.5932
Å
Cell c
6.9313
Å
α angle
70.73
°
β angle
90.08
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm2SeO8
Ac
1.00 · 8.3%
Sm
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-2.7835
eV/atom
Corrected total energy
-90.1133
eV
Raw total energy
-84.4950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.4291
Total magnetisation
0.2122
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

Ac2SeO6 Sm2Se3O10 SmO2

Computed at

2023-01-07 19:55:12.086570

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: agm004900580).

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 agm004900580
data_agm004900580
_cell_length_a     5.14924
_cell_length_b     4.59315
_cell_length_c     6.93131
_cell_angle_alpha  70.72926
_cell_angle_beta   90.08041
_cell_angle_gamma  90.15268
_cell_volume       154.74818
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50068 0.35305 0.79572 1.00000
  Sm2 Sm 0.49932 0.64695 0.20428 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00038 0.65807 0.24685 1.00000
  O2 O 0.74672 0.84109 0.88295 1.00000
  O3 O 0.74759 0.15743 0.11741 1.00000
  O4 O 0.99962 0.34193 0.75315 1.00000
  O5 O 0.25328 0.15891 0.11705 1.00000
  O6 O 0.25241 0.84257 0.88259 1.00000
  O7 O 0.50009 0.76237 0.50115 1.00000
  O8 O 0.49991 0.23763 0.49885 1.00000
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