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Ca4TbScNb3O15

Alexandria ALEX

Alex-ID: agm010549367 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca4TbScNb3O15
Alex-ID
agm010549367
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.99
ų
Cell a
5.6276
Å
Cell b
5.6450
Å
Cell c
11.0847
Å
α angle
90.60
°
β angle
89.77
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TbScNb3O15
Ca
4.00 · 16.7%
Tb
1.00 · 4.2%
Sc
1.00 · 4.2%
Nb
3.00 · 12.5%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-3.3386
eV/atom
Corrected total energy
-203.6798
eV
Raw total energy
-193.1455
eV

Electronic Structure

Indirect band gap
0.6561
eV
Direct band gap
0.6703
eV
DOS at Fermi level
-0.6522
Total magnetisation
1.0535
μB

Additional Information

Prototype ID

ABC3D4E15_2_spg156

Decomposition

Ca2ScNbO6 TbO2 Ca2Nb2O7

Computed at

2024-05-03 12:04:49.476462

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: agm010549367).

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 agm010549367
data_agm010549367
_cell_length_a     5.62758
_cell_length_b     5.64496
_cell_length_c     11.08473
_cell_angle_alpha  90.60399
_cell_angle_beta   89.76811
_cell_angle_gamma  119.98497
_cell_volume       304.98596
_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 0.68592 0.33293 0.76802 1.00000
  Ca2 Ca 0.01659 0.97506 0.22189 1.00000
  Ca3 Ca 0.66307 0.31378 0.43627 1.00000
  Ca4 Ca 0.36999 0.68765 0.00266 1.00000
  Tb1 Tb 0.99183 0.97278 0.55111 1.00000
  Sc1 Sc 0.98784 0.99454 0.90032 1.00000
  Nb1 Nb 0.67618 0.32836 0.09949 1.00000
  Nb2 Nb 0.34026 0.66575 0.31593 1.00000
  Nb3 Nb 0.32990 0.65045 0.69408 1.00000
  O1 O 0.40835 0.00177 0.60328 1.00000
  O2 O 0.99715 0.36506 0.60837 1.00000
  O3 O 0.58883 0.58095 0.61110 1.00000
  O4 O 0.23418 0.31997 0.38497 1.00000
  O5 O 0.67195 0.89670 0.40464 1.00000
  O6 O 0.06887 0.73194 0.39960 1.00000
  O7 O 0.49941 0.09439 0.24051 1.00000
  O8 O 0.06140 0.57601 0.17369 1.00000
  O9 O 0.55556 0.59354 0.18093 1.00000
  O10 O 0.19386 0.39718 0.83178 1.00000
  O11 O 0.61854 0.90714 0.81362 1.00000
  O12 O 0.08718 0.83629 0.74407 1.00000
  O13 O 0.33047 0.09684 0.00907 1.00000
  O14 O 0.82554 0.09600 0.04796 1.00000
  O15 O 0.79714 0.58489 0.95660 1.00000
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