Tm2Mo(SeO5)2

Alexandria ALEX

Alex-ID: agm019448974 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tm2Mo(SeO5)2

Alex-ID

agm019448974

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

404.01

Å³

Cell a

5.3250

Cell b

6.7476

Cell c

12.0490

α angle

86.27

β angle

84.18

γ angle

69.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2Mo(SeO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0205

eV/atom

Formation energy

-2.4841

eV/atom

Corrected total energy

-227.1976

Raw total energy

-206.0898

Electronic Structure

Indirect band gap

3.1881

Direct band gap

3.2213

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_20_spg2

Decomposition

Tm2(SeO3)3 Tm2(MoO4)3

Computed at

2024-09-30 18:10:32.432494

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: agm019448974).

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 agm019448974
data_agm019448974
_cell_length_a     5.32499
_cell_length_b     6.74762
_cell_length_c     12.04905
_cell_angle_alpha  86.27098
_cell_angle_beta   84.18336
_cell_angle_gamma  69.80374
_cell_volume       404.01437
_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 0.90946 0.11194 0.64671 1.00000
  Tm2 Tm 0.83250 0.30535 0.95344 1.00000
  Tm3 Tm 0.16750 0.69465 0.04656 1.00000
  Tm4 Tm 0.09054 0.88806 0.35329 1.00000
  Mo1 Mo 0.63430 0.72713 0.56707 1.00000
  Mo2 Mo 0.36570 0.27287 0.43293 1.00000
  Se1 Se 0.40262 0.10420 0.13140 1.00000
  Se2 Se 0.74450 0.58231 0.22688 1.00000
  Se3 Se 0.25550 0.41769 0.77312 1.00000
  Se4 Se 0.59738 0.89580 0.86860 1.00000
  O1 O 0.80712 0.83141 0.74735 1.00000
  O2 O 0.41131 0.72537 0.19982 1.00000
  O3 O 0.12183 0.49733 0.90612 1.00000
  O4 O 0.86276 0.87754 0.52706 1.00000
  O5 O 0.17397 0.53428 0.38914 1.00000
  O6 O 0.48606 0.27921 0.56595 1.00000
  O7 O 0.66746 0.15341 0.34518 1.00000
  O8 O 0.55017 0.65888 0.92186 1.00000
  O9 O 0.44983 0.34112 0.07814 1.00000
  O10 O 0.17226 0.06171 0.04489 1.00000
  O11 O 0.58869 0.27463 0.80018 1.00000
  O12 O 0.19288 0.16859 0.25265 1.00000
  O13 O 0.10832 0.22024 0.78243 1.00000
  O14 O 0.87817 0.50267 0.09388 1.00000
  O15 O 0.89168 0.77976 0.21757 1.00000
  O16 O 0.82774 0.93829 0.95511 1.00000
  O17 O 0.82603 0.46572 0.61086 1.00000
  O18 O 0.51394 0.72079 0.43405 1.00000
  O19 O 0.13724 0.12246 0.47294 1.00000
  O20 O 0.33254 0.84659 0.65482 1.00000

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