K2TbGe3(HO5)2

Alexandria ALEX

Alex-ID: agm006290948 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

K2TbGe3(HO5)2

Alex-ID

agm006290948

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

1,174.60

Å³

Cell a

7.5412

Cell b

10.9248

Cell c

14.2574

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2TbGe3(HO5)2

8.00 · 11.1%

4.00 · 5.6%

12.00 · 16.7%

8.00 · 11.1%

40.00 · 55.6%

Energy & Stability

Energy above hull

0.0688

eV/atom

Formation energy

-2.2149

eV/atom

Corrected total energy

-466.4763

Raw total energy

-438.3847

Electronic Structure

Indirect band gap

0.0173

Direct band gap

0.0504

DOS at Fermi level

35.4341

Total magnetisation

4.4926

μB

Additional Information

Prototype ID

AB2C2D3E10_10_spg19

Decomposition

K3TbGe3(HO5)2 KO12 Tb2Ge2O7 K4Ge9O20 H2O

Computed at

2025-03-13 04:40:13

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: agm006290948).

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 agm006290948
data_agm006290948
_cell_length_a     7.54118
_cell_length_b     10.92477
_cell_length_c     14.25737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1174.60204
_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 0.78578 0.93703 0.58229 1.00000
  K2 K 0.28578 0.56297 0.41771 1.00000
  K3 K 0.21422 0.43703 0.91771 1.00000
  K4 K 0.71422 0.06297 0.08229 1.00000
  K5 K 0.89901 0.76538 0.88126 1.00000
  K6 K 0.39901 0.73462 0.11874 1.00000
  K7 K 0.10099 0.26538 0.61874 1.00000
  K8 K 0.60099 0.23462 0.38126 1.00000
  Tb1 Tb 0.24029 0.95506 0.70589 1.00000
  Tb2 Tb 0.74029 0.54494 0.29411 1.00000
  Tb3 Tb 0.75971 0.45506 0.79411 1.00000
  Tb4 Tb 0.25971 0.04494 0.20589 1.00000
  Ge1 Ge 0.27759 0.97374 0.44958 1.00000
  Ge2 Ge 0.77759 0.52626 0.55042 1.00000
  Ge3 Ge 0.72241 0.47374 0.05042 1.00000
  Ge4 Ge 0.22241 0.02626 0.94958 1.00000
  Ge5 Ge 0.01764 0.81329 0.32562 1.00000
  Ge6 Ge 0.51764 0.68671 0.67438 1.00000
  Ge7 Ge 0.98236 0.31329 0.17438 1.00000
  Ge8 Ge 0.48236 0.18671 0.82562 1.00000
  Ge9 Ge 0.60075 0.86695 0.34322 1.00000
  Ge10 Ge 0.10075 0.63305 0.65678 1.00000
  Ge11 Ge 0.39925 0.36695 0.15678 1.00000
  Ge12 Ge 0.89925 0.13305 0.84322 1.00000
  H1 H 0.82566 0.72618 0.09646 1.00000
  H2 H 0.32566 0.77382 0.90354 1.00000
  H3 H 0.17434 0.22618 0.40354 1.00000
  H4 H 0.67434 0.27382 0.59646 1.00000
  H5 H 0.95541 0.83303 0.12263 1.00000
  H6 H 0.45541 0.66697 0.87737 1.00000
  H7 H 0.04459 0.33303 0.37737 1.00000
  H8 H 0.54459 0.16697 0.62263 1.00000
  O1 O 0.24396 0.91170 0.86332 1.00000
  O2 O 0.74396 0.58830 0.13668 1.00000
  O3 O 0.75604 0.41170 0.63668 1.00000
  O4 O 0.25604 0.08830 0.36332 1.00000
  O5 O 0.09775 0.87066 0.21900 1.00000
  O6 O 0.59775 0.62934 0.78100 1.00000
  O7 O 0.90225 0.37066 0.28100 1.00000
  O8 O 0.40225 0.12934 0.71900 1.00000
  O9 O 0.52022 0.94063 0.24220 1.00000
  O10 O 0.02022 0.55937 0.75780 1.00000
  O11 O 0.47978 0.44063 0.25780 1.00000
  O12 O 0.97978 0.05937 0.74220 1.00000
  O13 O 0.19516 0.01953 0.55757 1.00000
  O14 O 0.69516 0.48047 0.44243 1.00000
  O15 O 0.80484 0.51953 0.94243 1.00000
  O16 O 0.30484 0.98047 0.05757 1.00000
  O17 O 0.17748 0.83094 0.41718 1.00000
  O18 O 0.67748 0.66906 0.58282 1.00000
  O19 O 0.82252 0.33094 0.08282 1.00000
  O20 O 0.32252 0.16906 0.91718 1.00000
  O21 O 0.06144 0.78961 0.67593 1.00000
  O22 O 0.56144 0.71039 0.32407 1.00000
  O23 O 0.93856 0.28961 0.82407 1.00000
  O24 O 0.43856 0.21039 0.17593 1.00000
  O25 O 0.82919 0.89905 0.36728 1.00000
  O26 O 0.32919 0.60095 0.63272 1.00000
  O27 O 0.17081 0.39905 0.13272 1.00000
  O28 O 0.67081 0.10095 0.86728 1.00000
  O29 O 0.51075 0.93328 0.44895 1.00000
  O30 O 0.01075 0.56672 0.55105 1.00000
  O31 O 0.48925 0.43328 0.05105 1.00000
  O32 O 0.98925 0.06672 0.94895 1.00000
  O33 O 0.48190 0.84384 0.68080 1.00000
  O34 O 0.98190 0.65616 0.31920 1.00000
  O35 O 0.51810 0.34384 0.81920 1.00000
  O36 O 0.01810 0.15616 0.18080 1.00000
  O37 O 0.86905 0.80737 0.07343 1.00000
  O38 O 0.36905 0.69263 0.92657 1.00000
  O39 O 0.13095 0.30737 0.42657 1.00000
  O40 O 0.63095 0.19263 0.57343 1.00000

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