K4Er(Ge2O5)4

Alexandria ALEX

Alex-ID: agm008985647 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K4Er(Ge2O5)4

Alex-ID

agm008985647

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,140.26

Å³

Cell a

7.6235

Cell b

12.2748

Cell c

14.3440

α angle

90.00

β angle

121.84

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Er(Ge2O5)4

8.00 · 12.1%

2.00 · 3.0%

16.00 · 24.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0480

eV/atom

Formation energy

-2.2636

eV/atom

Corrected total energy

-439.5484

Raw total energy

-411.4568

Electronic Structure

Indirect band gap

0.3919

Direct band gap

0.3974

DOS at Fermi level

2.9546

Total magnetisation

2.0833

μB

Additional Information

Prototype ID

AB4C8D20_0_spg14

Decomposition

KEr(GeO3)2 K3ErGe2O7 K4Ge9O20 KO4

Computed at

2025-02-19 04:00:01

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: agm008985647).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008985647
data_agm008985647
_cell_length_a     7.62352
_cell_length_b     12.27481
_cell_length_c     14.34398
_cell_angle_alpha  90.00000
_cell_angle_beta   121.84251
_cell_angle_gamma  90.00000
_cell_volume       1140.26046
_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 0.85542 0.58110 0.30183 1.00000
  K2 K 0.85542 0.91890 0.80183 1.00000
  K3 K 0.14458 0.41890 0.69817 1.00000
  K4 K 0.14458 0.08110 0.19817 1.00000
  K5 K 0.72658 0.55489 0.80895 1.00000
  K6 K 0.72658 0.94511 0.30895 1.00000
  K7 K 0.27342 0.44511 0.19105 1.00000
  K8 K 0.27342 0.05489 0.69105 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.44326 0.87611 0.98771 1.00000
  Ge2 Ge 0.44326 0.62389 0.48771 1.00000
  Ge3 Ge 0.55674 0.12389 0.01229 1.00000
  Ge4 Ge 0.55674 0.37611 0.51229 1.00000
  Ge5 Ge 0.15349 0.26308 0.93036 1.00000
  Ge6 Ge 0.15349 0.23692 0.43036 1.00000
  Ge7 Ge 0.84651 0.73692 0.06964 1.00000
  Ge8 Ge 0.84651 0.76308 0.56964 1.00000
  Ge9 Ge 0.26661 0.71717 0.08670 1.00000
  Ge10 Ge 0.26661 0.78283 0.58670 1.00000
  Ge11 Ge 0.73339 0.28283 0.91330 1.00000
  Ge12 Ge 0.73339 0.21717 0.41330 1.00000
  Ge13 Ge 0.24263 0.71158 0.79304 1.00000
  Ge14 Ge 0.24263 0.78842 0.29304 1.00000
  Ge15 Ge 0.75737 0.28842 0.20696 1.00000
  Ge16 Ge 0.75737 0.21158 0.70696 1.00000
  O1 O 0.21467 0.79799 0.88489 1.00000
  O2 O 0.21467 0.70201 0.38489 1.00000
  O3 O 0.78533 0.20201 0.11511 1.00000
  O4 O 0.78533 0.29799 0.61511 1.00000
  O5 O 0.37232 0.18988 0.03267 1.00000
  O6 O 0.37232 0.31012 0.53267 1.00000
  O7 O 0.62768 0.81012 0.96733 1.00000
  O8 O 0.62768 0.68988 0.46733 1.00000
  O9 O 0.41863 0.83677 0.10168 1.00000
  O10 O 0.41863 0.66323 0.60168 1.00000
  O11 O 0.58137 0.16323 0.89832 1.00000
  O12 O 0.58137 0.33677 0.39832 1.00000
  O13 O 0.35517 0.00572 0.91852 1.00000
  O14 O 0.35517 0.49428 0.41852 1.00000
  O15 O 0.64483 0.99428 0.08148 1.00000
  O16 O 0.64483 0.50572 0.58148 1.00000
  O17 O 0.97652 0.67823 0.69064 1.00000
  O18 O 0.97652 0.82177 0.19064 1.00000
  O19 O 0.02348 0.32177 0.30936 1.00000
  O20 O 0.02348 0.17823 0.80936 1.00000
  O21 O 0.00654 0.25684 0.99643 1.00000
  O22 O 0.00654 0.24316 0.49643 1.00000
  O23 O 0.99346 0.74316 0.00357 1.00000
  O24 O 0.99346 0.75684 0.50357 1.00000
  O25 O 0.21347 0.39075 0.90536 1.00000
  O26 O 0.21347 0.10925 0.40536 1.00000
  O27 O 0.78653 0.60925 0.09464 1.00000
  O28 O 0.78653 0.89075 0.59464 1.00000
  O29 O 0.32386 0.80218 0.72445 1.00000
  O30 O 0.32386 0.69782 0.22445 1.00000
  O31 O 0.67614 0.19782 0.27555 1.00000
  O32 O 0.67614 0.30218 0.77555 1.00000
  O33 O 0.33136 0.59545 0.05570 1.00000
  O34 O 0.33136 0.90455 0.55570 1.00000
  O35 O 0.66864 0.40455 0.94430 1.00000
  O36 O 0.66864 0.09545 0.44430 1.00000
  O37 O 0.37928 0.59162 0.84017 1.00000
  O38 O 0.37928 0.90838 0.34017 1.00000
  O39 O 0.62072 0.40838 0.15983 1.00000
  O40 O 0.62072 0.09162 0.65983 1.00000

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