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Ca3TbMn2(RhO6)2

Alexandria ALEX

Alex-ID: agm010800567 · Space group: P1 (#1)

Basic Information

Formula
Ca3TbMn2(RhO6)2
Alex-ID
agm010800567
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.36
ų
Cell a
5.3636
Å
Cell b
5.5862
Å
Cell c
7.6553
Å
α angle
89.93
°
β angle
89.66
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TbMn2(RhO6)2
Ca
3.00 · 15.0%
Tb
1.00 · 5.0%
Mn
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-2.4183
eV/atom
Corrected total energy
-151.5453
eV
Raw total energy
-139.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
10.9675
Total magnetisation
4.9656
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca6RhO8 TbMnO3 CaRhO3 Ca2Mn3O8

Computed at

2024-04-07 21:55:53

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: agm010800567).

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 agm010800567
data_agm010800567
_cell_length_a     5.36360
_cell_length_b     5.58619
_cell_length_c     7.65528
_cell_angle_alpha  89.93484
_cell_angle_beta   89.66299
_cell_angle_gamma  89.81136
_cell_volume       229.36280
_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 0.48400 0.55963 0.74955 1.00000
  Ca2 Ca 0.01336 0.05814 0.75082 1.00000
  Ca3 Ca 0.51679 0.43856 0.25068 1.00000
  Tb1 Tb 0.98238 0.93178 0.25024 1.00000
  Mn1 Mn 0.00244 0.49556 0.50215 1.00000
  Mn2 Mn 0.49744 0.99994 0.99838 1.00000
  Rh1 Rh 0.00170 0.49619 0.99858 1.00000
  Rh2 Rh 0.49833 0.00049 0.50170 1.00000
  O1 O 0.70876 0.70489 0.44343 1.00000
  O2 O 0.80193 0.19325 0.05226 1.00000
  O3 O 0.30929 0.29504 0.94840 1.00000
  O4 O 0.18637 0.80118 0.54292 1.00000
  O5 O 0.30380 0.30619 0.54817 1.00000
  O6 O 0.19312 0.80796 0.95889 1.00000
  O7 O 0.70181 0.71340 0.05885 1.00000
  O8 O 0.80936 0.20309 0.44519 1.00000
  O9 O 0.59561 0.96468 0.75483 1.00000
  O10 O 0.90114 0.46791 0.74525 1.00000
  O11 O 0.39390 0.02998 0.24581 1.00000
  O12 O 0.09847 0.53212 0.25390 1.00000
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