Navigation

HEAS Data Platform · Materials Science Database

Ca3LaNb2(FeO6)2

Alexandria ALEX

Alex-ID: agm010879710 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3LaNb2(FeO6)2
Alex-ID
agm010879710
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.51
ų
Cell a
5.5524
Å
Cell b
5.6899
Å
Cell c
7.9300
Å
α angle
90.41
°
β angle
90.36
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3LaNb2(FeO6)2
Ca
3.00 · 15.0%
La
1.00 · 5.0%
Nb
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.0694
eV/atom
Corrected total energy
-168.8852
eV
Raw total energy
-154.9917
eV

Electronic Structure

Indirect band gap
0.9471
eV
Direct band gap
1.0899
eV
DOS at Fermi level
-0.0611
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2NbFeO6 CaLaNbFeO6

Computed at

2024-04-07 22:14:56

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: agm010879710).

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 agm010879710
data_agm010879710
_cell_length_a     5.55239
_cell_length_b     5.68986
_cell_length_c     7.93004
_cell_angle_alpha  90.41108
_cell_angle_beta   90.35801
_cell_angle_gamma  90.27872
_cell_volume       250.51383
_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 0.48581 0.45220 0.24910 1.00000
  Ca2 Ca 0.01130 0.94245 0.24313 1.00000
  Ca3 Ca 0.51509 0.55109 0.75355 1.00000
  La1 La 0.99035 0.05318 0.75641 1.00000
  Nb1 Nb 0.00070 0.50246 0.49368 1.00000
  Nb2 Nb 0.50097 0.99849 0.00950 1.00000
  Fe1 Fe 0.00096 0.49925 0.00138 1.00000
  Fe2 Fe 0.49900 0.00166 0.49927 1.00000
  O1 O 0.71027 0.29271 0.55271 1.00000
  O2 O 0.79473 0.80806 0.95652 1.00000
  O3 O 0.31322 0.70509 0.04889 1.00000
  O4 O 0.20011 0.20774 0.44925 1.00000
  O5 O 0.28687 0.71008 0.44644 1.00000
  O6 O 0.20394 0.18543 0.04450 1.00000
  O7 O 0.69120 0.28833 0.94743 1.00000
  O8 O 0.79133 0.78986 0.54965 1.00000
  O9 O 0.59515 0.03523 0.25186 1.00000
  O10 O 0.89731 0.52825 0.25830 1.00000
  O11 O 0.41356 0.96861 0.74926 1.00000
  O12 O 0.09812 0.47984 0.73914 1.00000
Get direct link