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Ca2Tb2Ni(RhO4)3

Alexandria ALEX

Alex-ID: agm010713623 · Space group: P1 (#1)

Basic Information

Formula
Ca2Tb2Ni(RhO4)3
Alex-ID
agm010713623
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.78
ų
Cell a
5.3427
Å
Cell b
5.6988
Å
Cell c
7.7114
Å
α angle
90.30
°
β angle
90.20
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2Ni(RhO4)3
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Ni
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-2.2988
eV/atom
Corrected total energy
-146.5816
eV
Raw total energy
-135.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
12.2139
Total magnetisation
4.9473
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaRhO3 Tb2Rh2O7 NiO Tb2O3

Computed at

2024-04-22 21:31:19.423476

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: agm010713623).

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 agm010713623
data_agm010713623
_cell_length_a     5.34266
_cell_length_b     5.69882
_cell_length_c     7.71137
_cell_angle_alpha  90.29908
_cell_angle_beta   90.20162
_cell_angle_gamma  90.01086
_cell_volume       234.78223
_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 0.51536 0.56369 0.75841 1.00000
  Ca2 Ca 0.02067 0.92786 0.24060 1.00000
  Tb1 Tb 0.97305 0.08032 0.76307 1.00000
  Tb2 Tb 0.47874 0.42912 0.23941 1.00000
  Ni1 Ni 0.99789 0.50583 0.00057 1.00000
  Rh1 Rh 0.50127 0.99668 0.49964 1.00000
  Rh2 Rh 0.00142 0.50329 0.50020 1.00000
  Rh3 Rh 0.49853 0.99582 0.99986 1.00000
  O1 O 0.10355 0.45926 0.74669 1.00000
  O2 O 0.37845 0.95988 0.74946 1.00000
  O3 O 0.88253 0.53617 0.25409 1.00000
  O4 O 0.61119 0.04397 0.24972 1.00000
  O5 O 0.31883 0.69472 0.05435 1.00000
  O6 O 0.19670 0.20325 0.43478 1.00000
  O7 O 0.69623 0.29835 0.56331 1.00000
  O8 O 0.80891 0.81192 0.94706 1.00000
  O9 O 0.68699 0.29584 0.95025 1.00000
  O10 O 0.81810 0.80854 0.56051 1.00000
  O11 O 0.31612 0.69116 0.44037 1.00000
  O12 O 0.19546 0.19432 0.04767 1.00000
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