Tm4CoCu(RuO6)2

Alexandria ALEX

Alex-ID: agm011323136 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tm4CoCu(RuO6)2

Alex-ID

agm011323136

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

229.75

Å³

Cell a

5.2332

Cell b

5.6775

Cell c

7.7344

α angle

90.04

β angle

91.15

γ angle

90.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm4CoCu(RuO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0597

eV/atom

Formation energy

-2.6515

eV/atom

Corrected total energy

-160.2494

Raw total energy

-149.9479

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0119

DOS at Fermi level

5.9739

Total magnetisation

8.0328

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

CoCuO2 Tm2O3 RuO2

Computed at

2024-05-04 17:51:59.881857

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: agm011323136).

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 agm011323136
data_agm011323136
_cell_length_a     5.23323
_cell_length_b     5.67749
_cell_length_c     7.73440
_cell_angle_alpha  90.03629
_cell_angle_beta   91.15365
_cell_angle_gamma  90.05433
_cell_volume       229.75466
_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
  Tm1 Tm 0.96741 0.57836 0.25319 1.00000
  Tm2 Tm 0.52819 0.07883 0.24353 1.00000
  Tm3 Tm 0.03259 0.42164 0.74681 1.00000
  Tm4 Tm 0.47181 0.92117 0.75647 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13330 0.94431 0.24457 1.00000
  O2 O 0.36071 0.44342 0.26285 1.00000
  O3 O 0.86670 0.05569 0.75543 1.00000
  O4 O 0.63929 0.55658 0.73715 1.00000
  O5 O 0.82061 0.30019 0.07146 1.00000
  O6 O 0.68158 0.80214 0.42425 1.00000
  O7 O 0.19018 0.69080 0.56405 1.00000
  O8 O 0.31201 0.18593 0.94102 1.00000
  O9 O 0.17939 0.69981 0.92854 1.00000
  O10 O 0.31842 0.19786 0.57575 1.00000
  O11 O 0.80982 0.30920 0.43595 1.00000
  O12 O 0.68799 0.81407 0.05898 1.00000

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