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Ca3CeNb2(FeO6)2

Alexandria ALEX

Alex-ID: agm010859693 · Space group: P1 (#1)

Basic Information

Formula
Ca3CeNb2(FeO6)2
Alex-ID
agm010859693
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.02
ų
Cell a
6.7941
Å
Cell b
5.9171
Å
Cell c
8.4734
Å
α angle
104.96
°
β angle
108.77
°
γ angle
82.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CeNb2(FeO6)2
Ca
3.00 · 15.0%
Ce
1.00 · 5.0%
Nb
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-2.9842
eV/atom
Corrected total energy
-168.1872
eV
Raw total energy
-154.2937
eV

Electronic Structure

Indirect band gap
0.8180
eV
Direct band gap
0.8259
eV
DOS at Fermi level
-0.2713
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_36_spg1

Decomposition

Ca4Nb2O9 CeO2 Ca2Nb2O7 FeO

Computed at

2024-04-08 12:11:02

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: agm010859693).

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 agm010859693
data_agm010859693
_cell_length_a     6.79412
_cell_length_b     5.91709
_cell_length_c     8.47344
_cell_angle_alpha  104.95749
_cell_angle_beta   108.77341
_cell_angle_gamma  82.03141
_cell_volume       311.01844
_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 0.65746 0.33275 0.64534 1.00000
  Ca2 Ca 0.27447 0.59800 0.29552 1.00000
  Ca3 Ca 0.70173 0.46285 0.05971 1.00000
  Ce1 Ce 0.12493 0.22792 0.49859 1.00000
  Nb1 Nb 0.93654 0.81013 0.86643 1.00000
  Nb2 Nb 0.43732 0.98803 0.82001 1.00000
  Fe1 Fe 0.84147 0.72321 0.44474 1.00000
  Fe2 Fe 0.54528 0.04027 0.26207 1.00000
  O1 O 0.77048 0.10176 0.84873 1.00000
  O2 O 0.29168 0.87546 0.56130 1.00000
  O3 O 0.38596 0.27334 0.40596 1.00000
  O4 O 0.52263 0.15733 0.06118 1.00000
  O5 O 0.83419 0.06899 0.47427 1.00000
  O6 O 0.63039 0.70186 0.83524 1.00000
  O7 O 0.56413 0.70528 0.25700 1.00000
  O8 O 0.92025 0.56920 0.65690 1.00000
  O9 O 0.19109 0.91856 0.86641 1.00000
  O10 O 0.97293 0.44284 0.31501 1.00000
  O11 O 0.01795 0.70987 0.06922 1.00000
  O12 O 0.37911 0.29236 0.75638 1.00000
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