Tm2Cu3Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm010228775 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tm2Cu3Se4(ClO3)4

Alex-ID

agm010228775

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

401.82

Å³

Cell a

5.4205

Cell b

8.1944

Cell c

9.3318

α angle

98.52

β angle

90.37

γ angle

101.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2Cu3Se4(ClO3)4

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0183

eV/atom

Formation energy

-1.7254

eV/atom

Corrected total energy

-143.0345

Raw total energy

-134.6070

Electronic Structure

Indirect band gap

0.1970

Direct band gap

0.2273

DOS at Fermi level

1.9157

Total magnetisation

-1.0326

μB

Additional Information

Prototype ID

A2B3C4D4E12_0_spg2

Decomposition

Tm2Se3O10 Tm2Se5O13 Cu5SeCl5O4 Cu3Cl4 CuCl2

Computed at

2024-12-07 09:23:42

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: agm010228775).

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 agm010228775
data_agm010228775
_cell_length_a     5.42047
_cell_length_b     8.19437
_cell_length_c     9.33182
_cell_angle_alpha  98.52383
_cell_angle_beta   90.36666
_cell_angle_gamma  101.21913
_cell_volume       401.81771
_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 0.70143 0.83633 0.99450 1.00000
  Tm2 Tm 0.29857 0.16367 0.00550 1.00000
  Cu1 Cu 0.61460 0.60369 0.30847 1.00000
  Cu2 Cu 0.38540 0.39631 0.69153 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.83818 0.18129 0.77071 1.00000
  Se2 Se 0.16182 0.81871 0.22929 1.00000
  Se3 Se 0.21527 0.75028 0.76573 1.00000
  Se4 Se 0.78473 0.24972 0.23427 1.00000
  Cl1 Cl 0.24806 0.56221 0.42036 1.00000
  Cl2 Cl 0.75194 0.43779 0.57964 1.00000
  Cl3 Cl 0.73890 0.86105 0.43042 1.00000
  Cl4 Cl 0.26110 0.13895 0.56958 1.00000
  O1 O 0.60835 0.07080 0.12904 1.00000
  O2 O 0.39165 0.92920 0.87096 1.00000
  O3 O 0.88374 0.66014 0.16083 1.00000
  O4 O 0.11626 0.33986 0.83917 1.00000
  O5 O 0.92427 0.03300 0.87054 1.00000
  O6 O 0.07573 0.96700 0.12946 1.00000
  O7 O 0.36750 0.72771 0.11828 1.00000
  O8 O 0.63250 0.27229 0.88172 1.00000
  O9 O 0.97562 0.68130 0.88232 1.00000
  O10 O 0.02438 0.31870 0.11768 1.00000
  O11 O 0.43695 0.63188 0.80028 1.00000
  O12 O 0.56305 0.36812 0.19972 1.00000

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