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Ca2TbO6

Alexandria ALEX

Alex-ID: agm097906369 · Space group: P1 (#1)

Basic Information

Formula
Ca2TbO6
Alex-ID
agm097906369
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.45
ų
Cell a
3.9062
Å
Cell b
4.3557
Å
Cell c
8.8109
Å
α angle
94.21
°
β angle
91.43
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbO6
Ca
2.00 · 22.2%
Tb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-2.6186
eV/atom
Corrected total energy
-61.9534
eV
Raw total energy
-57.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0827
eV
DOS at Fermi level
3.7867
Total magnetisation
0.9840
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

TbO2 CaO8 CaO

Computed at

2025-04-07 04:08:53

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: agm097906369).

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 agm097906369
data_agm097906369
_cell_length_a     3.90620
_cell_length_b     4.35568
_cell_length_c     8.81091
_cell_angle_alpha  94.20800
_cell_angle_beta   91.43274
_cell_angle_gamma  89.16056
_cell_volume       149.44722
_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 0.00639 0.75064 0.14432 1.00000
  Ca2 Ca 0.97503 0.13059 0.55752 1.00000
  Tb1 Tb 0.48675 0.66392 0.76966 1.00000
  O1 O 0.50097 0.71168 0.01724 1.00000
  O2 O 0.45614 0.22589 0.29435 1.00000
  O3 O 0.48329 0.15295 0.69393 1.00000
  O4 O 0.50751 0.94171 0.35271 1.00000
  O5 O 0.98010 0.64463 0.64923 1.00000
  O6 O 0.10383 0.27800 0.27103 1.00000
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