K4TbPr2(SnO4)4

Alexandria ALEX

Alex-ID: agm010901940 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4TbPr2(SnO4)4

Alex-ID

agm010901940

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

501.24

Å³

Cell a

7.0740

Cell b

7.2435

Cell c

11.0490

α angle

102.26

β angle

90.14

γ angle

114.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4TbPr2(SnO4)4

4.00 · 14.8%

1.00 · 3.7%

2.00 · 7.4%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.2019

eV/atom

Formation energy

-2.2960

eV/atom

Corrected total energy

-175.9425

Raw total energy

-164.7058

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0172

DOS at Fermi level

14.4858

Total magnetisation

3.1820

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K2O3 K2SnO3 Tb2Sn2O7 Pr2Sn2O7 Tb2O3

Computed at

2024-06-24 11:35:26.134142

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: agm010901940).

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 agm010901940
data_agm010901940
_cell_length_a     7.07397
_cell_length_b     7.24346
_cell_length_c     11.04902
_cell_angle_alpha  102.25732
_cell_angle_beta   90.13621
_cell_angle_gamma  114.40031
_cell_volume       501.24261
_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 0.75120 0.03742 0.58519 1.00000
  K2 K 0.24880 0.96258 0.41481 1.00000
  K3 K 0.81486 0.16205 0.95883 1.00000
  K4 K 0.18514 0.83795 0.04117 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.73809 0.47180 0.41878 1.00000
  Pr2 Pr 0.26191 0.52820 0.58122 1.00000
  Sn1 Sn 0.26283 0.07949 0.76001 1.00000
  Sn2 Sn 0.73717 0.92051 0.23999 1.00000
  Sn3 Sn 0.77491 0.60649 0.74449 1.00000
  Sn4 Sn 0.22509 0.39351 0.25551 1.00000
  O1 O 0.39856 0.15163 0.93298 1.00000
  O2 O 0.60144 0.84837 0.06702 1.00000
  O3 O 0.16156 0.20072 0.63884 1.00000
  O4 O 0.83844 0.79928 0.36116 1.00000
  O5 O 0.35832 0.89041 0.65011 1.00000
  O6 O 0.64168 0.10959 0.34989 1.00000
  O7 O 0.96827 0.91672 0.80524 1.00000
  O8 O 0.03173 0.08328 0.19476 1.00000
  O9 O 0.63591 0.64823 0.59938 1.00000
  O10 O 0.36409 0.35177 0.40062 1.00000
  O11 O 0.90119 0.45933 0.61874 1.00000
  O12 O 0.09881 0.54067 0.38126 1.00000
  O13 O 0.80681 0.54640 0.91228 1.00000
  O14 O 0.19319 0.45360 0.08772 1.00000
  O15 O 0.55081 0.56284 0.21828 1.00000
  O16 O 0.44919 0.43716 0.78172 1.00000

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