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Sr2Ce5Nb2

Alexandria ALEX

Alex-ID: agm008760101 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ce5Nb2
Alex-ID
agm008760101
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.40
ų
Cell a
8.9811
Å
Cell b
8.9811
Å
Cell c
8.3161
Å
α angle
75.77
°
β angle
75.77
°
γ angle
24.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ce5Nb2
Sr
2.00 · 22.2%
Ce
5.00 · 55.6%
Nb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
0.3382
eV/atom
Corrected total energy
-50.1444
eV
Raw total energy
-50.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.8075
Total magnetisation
1.0455
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

Sr Ce Nb

Computed at

2024-07-13 19:59:48.305617

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: agm008760101).

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 agm008760101
data_agm008760101
_cell_length_a     8.98109
_cell_length_b     8.98109
_cell_length_c     8.31606
_cell_angle_alpha  75.77353
_cell_angle_beta   75.77353
_cell_angle_gamma  24.22499
_cell_volume       266.39606
_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
  Sr1 Sr 0.80649 0.80649 0.79773 1.00000
  Sr2 Sr 0.19351 0.19351 0.20227 1.00000
  Ce1 Ce 0.64185 0.64185 0.60789 1.00000
  Ce2 Ce 0.35815 0.35815 0.39211 1.00000
  Ce3 Ce 0.90815 0.90815 0.12280 1.00000
  Ce4 Ce 0.09185 0.09185 0.87720 1.00000
  Ce5 Ce 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.47560 0.47560 0.80132 1.00000
  Nb2 Nb 0.52440 0.52440 0.19868 1.00000
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