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AcCeSnO2

Alexandria ALEX

Alex-ID: agm045245099 · Space group: I4mm (#107)

Basic Information

Formula
AcCeSnO2
Alex-ID
agm045245099
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
115.84
ų
Cell a
7.6229
Å
Cell b
7.6229
Å
Cell c
7.6229
Å
α angle
149.19
°
β angle
149.19
°
γ angle
44.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeSnO2
Ac
1.00 · 20.0%
Ce
1.00 · 20.0%
Sn
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7739
eV/atom
Corrected total energy
-37.8313
eV
Raw total energy
-36.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.7733
Total magnetisation
0.3728
μB

Additional Information

Prototype ID

ABCD2_158_spg1

Decomposition

AcCeSnO2

Computed at

2025-04-16 17:05:58

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: agm045245099).

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 agm045245099
data_agm045245099
_cell_length_a     7.62288
_cell_length_b     7.62288
_cell_length_c     7.62288
_cell_angle_alpha  149.19451
_cell_angle_beta   149.19451
_cell_angle_gamma  44.12507
_cell_volume       115.83900
_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 0.15867 0.15867 0.00000 1.00000
  Ce1 Ce 0.83825 0.83825 0.00000 1.00000
  Sn1 Sn 0.49362 0.49362 0.00000 1.00000
  O1 O 0.26030 0.76030 0.50000 1.00000
  O2 O 0.76030 0.26030 0.50000 1.00000
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