Ca2Tb2Mn(RuO4)3

Alexandria ALEX

Alex-ID: agm010746005 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca2Tb2Mn(RuO4)3

Alex-ID

agm010746005

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

238.22

Å³

Cell a

5.3707

Cell b

5.7207

Cell c

7.7536

α angle

89.90

β angle

90.18

γ angle

89.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Tb2Mn(RuO4)3

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0170

eV/atom

Formation energy

-2.5204

eV/atom

Corrected total energy

-160.1720

Raw total energy

-150.0636

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0321

DOS at Fermi level

6.0457

Total magnetisation

-1.0593

μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

TbMnO3 Tb5(RuO6)2 CaRuO3 Ru RuO2

Computed at

2024-05-14 21:36:23.250124

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: agm010746005).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010746005
data_agm010746005
_cell_length_a     5.37075
_cell_length_b     5.72065
_cell_length_c     7.75357
_cell_angle_alpha  89.89977
_cell_angle_beta   90.17720
_cell_angle_gamma  89.94654
_cell_volume       238.22049
_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 0.51492 0.56324 0.75161 1.00000
  Ca2 Ca 0.02030 0.93304 0.24804 1.00000
  Tb1 Tb 0.97176 0.07548 0.75321 1.00000
  Tb2 Tb 0.47868 0.42872 0.24966 1.00000
  Mn1 Mn 0.99921 0.50761 0.99998 1.00000
  Ru1 Ru 0.49940 0.99691 0.50039 1.00000
  Ru2 Ru 0.99988 0.50321 0.49970 1.00000
  Ru3 Ru 0.49938 0.99667 0.00064 1.00000
  O1 O 0.10332 0.45592 0.74351 1.00000
  O2 O 0.37872 0.96165 0.75163 1.00000
  O3 O 0.87978 0.53843 0.25570 1.00000
  O4 O 0.60865 0.04279 0.24915 1.00000
  O5 O 0.32430 0.69829 0.06022 1.00000
  O6 O 0.19732 0.20505 0.44016 1.00000
  O7 O 0.69624 0.29702 0.55551 1.00000
  O8 O 0.80580 0.81482 0.94238 1.00000
  O9 O 0.68991 0.28782 0.94162 1.00000
  O10 O 0.81423 0.80588 0.55766 1.00000
  O11 O 0.31383 0.69268 0.44518 1.00000
  O12 O 0.20437 0.19478 0.05402 1.00000

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