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Ca2Tb2Nb3FeO14

Alexandria ALEX

Alex-ID: agm010750129 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Tb2Nb3FeO14
Alex-ID
agm010750129
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.47
ų
Cell a
7.3438
Å
Cell b
7.3438
Å
Cell c
7.2924
Å
α angle
61.16
°
β angle
61.16
°
γ angle
61.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2Nb3FeO14
Ca
2.00 · 9.1%
Tb
2.00 · 9.1%
Nb
3.00 · 13.6%
Fe
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-3.2702
eV/atom
Corrected total energy
-193.2998
eV
Raw total energy
-180.7347
eV

Electronic Structure

Indirect band gap
2.1968
eV
Direct band gap
2.3611
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9977
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

Ca2NbFeO6 TbNbO4

Computed at

2024-04-23 02:26:43.369043

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: agm010750129).

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 agm010750129
data_agm010750129
_cell_length_a     7.34379
_cell_length_b     7.34379
_cell_length_c     7.29239
_cell_angle_alpha  61.15580
_cell_angle_beta   61.15580
_cell_angle_gamma  61.22216
_cell_volume       285.46588
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67802 0.67802 0.57143 1.00000
  O2 O 0.07895 0.07895 0.16933 1.00000
  O3 O 0.07186 0.67632 0.17350 1.00000
  O4 O 0.67226 0.07026 0.58350 1.00000
  O5 O 0.07026 0.67226 0.58350 1.00000
  O6 O 0.67632 0.07186 0.17350 1.00000
  O7 O 0.32198 0.32198 0.42857 1.00000
  O8 O 0.92105 0.92105 0.83067 1.00000
  O9 O 0.92814 0.32368 0.82650 1.00000
  O10 O 0.32774 0.92974 0.41650 1.00000
  O11 O 0.92974 0.32774 0.41650 1.00000
  O12 O 0.32368 0.92814 0.82650 1.00000
  O13 O 0.63249 0.63249 0.11662 1.00000
  O14 O 0.36751 0.36751 0.88338 1.00000
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