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CaTm(RuO3)2

Alexandria ALEX

Alex-ID: agm011461815 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CaTm(RuO3)2
Alex-ID
agm011461815
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
232.04
ų
Cell a
5.2910
Å
Cell b
5.7126
Å
Cell c
7.6771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm(RuO3)2
Ca
2.00 · 10.0%
Tm
2.00 · 10.0%
Ru
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.4245
eV/atom
Corrected total energy
-158.0397
eV
Raw total energy
-149.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.3520
Total magnetisation
6.0743
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

CaRuO3 Tm2O3 Ru RuO2

Computed at

2024-04-23 10:50:21.155397

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: agm011461815).

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 agm011461815
data_agm011461815
_cell_length_a     5.29100
_cell_length_b     5.71259
_cell_length_c     7.67708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.04218
_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 0.52041 0.17931 0.00000 1.00000
  Ca2 Ca 0.02041 0.82069 0.50000 1.00000
  Tm1 Tm 0.46757 0.32806 0.50000 1.00000
  Tm2 Tm 0.96757 0.67194 0.00000 1.00000
  Ru1 Ru 0.49956 0.75270 0.24949 1.00000
  Ru2 Ru 0.99956 0.24730 0.74949 1.00000
  Ru3 Ru 0.49956 0.75270 0.75051 1.00000
  Ru4 Ru 0.99956 0.24730 0.25051 1.00000
  O1 O 0.36543 0.78920 0.00000 1.00000
  O2 O 0.86543 0.21080 0.50000 1.00000
  O3 O 0.61196 0.69989 0.50000 1.00000
  O4 O 0.11196 0.30011 0.00000 1.00000
  O5 O 0.32202 0.06128 0.69029 1.00000
  O6 O 0.82202 0.93872 0.19029 1.00000
  O7 O 0.69582 0.45502 0.81010 1.00000
  O8 O 0.19582 0.54498 0.31010 1.00000
  O9 O 0.82202 0.93872 0.80971 1.00000
  O10 O 0.32202 0.06128 0.30971 1.00000
  O11 O 0.19582 0.54498 0.68990 1.00000
  O12 O 0.69582 0.45502 0.18990 1.00000
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