K2Tm3Se4(IO4)3

Alexandria ALEX

Alex-ID: agm010148847 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

K2Tm3Se4(IO4)3

Alex-ID

agm010148847

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

966.55

Å³

Cell a

5.5275

Cell b

11.4767

Cell c

16.6994

α angle

114.16

β angle

90.01

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Tm3Se4(IO4)3

4.00 · 8.3%

6.00 · 12.5%

8.00 · 16.7%

6.00 · 12.5%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0302

eV/atom

Formation energy

-2.1427

eV/atom

Corrected total energy

-290.3091

Raw total energy

-273.4541

Electronic Structure

Indirect band gap

1.9876

Direct band gap

1.9876

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E12_4_spg13

Decomposition

KI3 SeI3 Tm2(SeO3)3 KI Tm2O3

Computed at

2025-02-14 12:06:14.115117

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: agm010148847).

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 agm010148847
data_agm010148847
_cell_length_a     5.52749
_cell_length_b     11.47666
_cell_length_c     16.69938
_cell_angle_alpha  114.16242
_cell_angle_beta   90.00687
_cell_angle_gamma  89.99140
_cell_volume       966.54776
_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
  K1 K 0.38244 0.92302 0.82942 1.00000
  K2 K 0.38250 0.56828 0.66377 1.00000
  K3 K 0.86189 0.56858 0.16390 1.00000
  K4 K 0.86168 0.92300 0.32936 1.00000
  Tm1 Tm 0.38568 0.24563 0.74657 1.00000
  Tm2 Tm 0.85864 0.24577 0.24661 1.00000
  Tm3 Tm 0.36281 0.24844 0.08547 1.00000
  Tm4 Tm 0.36274 0.24308 0.40774 1.00000
  Tm5 Tm 0.88165 0.24383 0.90796 1.00000
  Tm6 Tm 0.88160 0.24761 0.58522 1.00000
  Se1 Se 0.41862 0.03772 0.20785 1.00000
  Se2 Se 0.41859 0.45385 0.28536 1.00000
  Se3 Se 0.82600 0.45355 0.78497 1.00000
  Se4 Se 0.82606 0.03780 0.70818 1.00000
  Se5 Se 0.32893 0.04713 0.50390 1.00000
  Se6 Se 0.32876 0.44432 0.98925 1.00000
  Se7 Se 0.91503 0.44347 0.48916 1.00000
  Se8 Se 0.91511 0.04806 0.00409 1.00000
  I1 I 0.88093 0.74558 0.74654 1.00000
  I2 I 0.36367 0.74580 0.24671 1.00000
  I3 I 0.87290 0.84727 0.10180 1.00000
  I4 I 0.87310 0.64422 0.39150 1.00000
  I5 I 0.37286 0.64430 0.89125 1.00000
  I6 I 0.37259 0.84717 0.60194 1.00000
  O1 O 0.17450 0.12957 0.27248 1.00000
  O2 O 0.17451 0.36202 0.22071 1.00000
  O3 O 0.07015 0.36158 0.72041 1.00000
  O4 O 0.07017 0.12979 0.77276 1.00000
  O5 O 0.52145 0.13322 0.15518 1.00000
  O6 O 0.52133 0.35832 0.33803 1.00000
  O7 O 0.72309 0.35822 0.83776 1.00000
  O8 O 0.72312 0.13312 0.65538 1.00000
  O9 O 0.62301 0.10743 0.79812 1.00000
  O10 O 0.62298 0.38393 0.69503 1.00000
  O11 O 0.62167 0.38423 0.19536 1.00000
  O12 O 0.62159 0.10734 0.29787 1.00000
  O13 O 0.57659 0.12874 0.48738 1.00000
  O14 O 0.57651 0.36276 0.00580 1.00000
  O15 O 0.66797 0.36127 0.50553 1.00000
  O16 O 0.66803 0.13023 0.98766 1.00000
  O17 O 0.23041 0.15212 0.60755 1.00000
  O18 O 0.23037 0.33934 0.88558 1.00000
  O19 O 0.01393 0.33871 0.38553 1.00000
  O20 O 0.01398 0.15286 0.10771 1.00000
  O21 O 0.12723 0.11102 0.95263 1.00000
  O22 O 0.12716 0.38038 0.54058 1.00000
  O23 O 0.11712 0.38070 0.04058 1.00000
  O24 O 0.11726 0.11067 0.45253 1.00000

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