KBa3DyCd3(GeO3)8

Alexandria ALEX

Alex-ID: agm010401944 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

KBa3DyCd3(GeO3)8

Alex-ID

agm010401944

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

1,207.29

Å³

Cell a

20.2344

Cell b

5.7032

Cell c

10.9254

α angle

73.25

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa3DyCd3(GeO3)8

2.00 · 2.5%

6.00 · 7.5%

2.00 · 2.5%

6.00 · 7.5%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0173

eV/atom

Formation energy

-2.3819

eV/atom

Corrected total energy

-530.9128

Raw total energy

-497.2029

Electronic Structure

Indirect band gap

2.4416

Direct band gap

2.4416

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3E8F24_1_spg13

Decomposition

BaGe4O9 K4Ge9O20 BaDy4Ge5O17 BaGeO3 Cd2GeO4

Computed at

2024-11-17 22:55:31.606993

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: agm010401944).

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 agm010401944
data_agm010401944
_cell_length_a     20.23437
_cell_length_b     5.70322
_cell_length_c     10.92542
_cell_angle_alpha  73.24664
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1207.28969
_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 0.53569 0.00000 0.25000 1.00000
  K2 K 0.46431 0.00000 0.75000 1.00000
  Ba1 Ba 0.28187 0.50000 0.75000 1.00000
  Ba2 Ba 0.03006 0.00000 0.25000 1.00000
  Ba3 Ba 0.77868 0.50000 0.75000 1.00000
  Ba4 Ba 0.22132 0.50000 0.25000 1.00000
  Ba5 Ba 0.96994 0.00000 0.75000 1.00000
  Ba6 Ba 0.71813 0.50000 0.25000 1.00000
  Dy1 Dy 0.56964 0.50000 0.75000 1.00000
  Dy2 Dy 0.43036 0.50000 0.25000 1.00000
  Cd1 Cd 0.32714 0.00000 0.25000 1.00000
  Cd2 Cd 0.07643 0.50000 0.75000 1.00000
  Cd3 Cd 0.17610 0.00000 0.75000 1.00000
  Cd4 Cd 0.82390 0.00000 0.25000 1.00000
  Cd5 Cd 0.92357 0.50000 0.25000 1.00000
  Cd6 Cd 0.67286 0.00000 0.75000 1.00000
  Ge1 Ge 0.17131 0.17605 0.03040 1.00000
  Ge2 Ge 0.17131 0.82395 0.46960 1.00000
  Ge3 Ge 0.91972 0.67692 0.52975 1.00000
  Ge4 Ge 0.33208 0.18267 0.53097 1.00000
  Ge5 Ge 0.91972 0.32308 0.97025 1.00000
  Ge6 Ge 0.66792 0.18267 0.03097 1.00000
  Ge7 Ge 0.33208 0.81733 0.96903 1.00000
  Ge8 Ge 0.08028 0.67692 0.02975 1.00000
  Ge9 Ge 0.66792 0.81733 0.46903 1.00000
  Ge10 Ge 0.42078 0.68382 0.53076 1.00000
  Ge11 Ge 0.08028 0.32308 0.47025 1.00000
  Ge12 Ge 0.82869 0.17605 0.53040 1.00000
  Ge13 Ge 0.42078 0.31618 0.96924 1.00000
  Ge14 Ge 0.82869 0.82395 0.96960 1.00000
  Ge15 Ge 0.57922 0.68382 0.03076 1.00000
  Ge16 Ge 0.57922 0.31618 0.46924 1.00000
  O1 O 0.36612 0.87728 0.59500 1.00000
  O2 O 0.11712 0.37418 0.09678 1.00000
  O3 O 0.24612 0.19038 0.10485 1.00000
  O4 O 0.86575 0.87358 0.59730 1.00000
  O5 O 0.16741 0.27935 0.86354 1.00000
  O6 O 0.16741 0.72065 0.63646 1.00000
  O7 O 0.99516 0.69268 0.60195 1.00000
  O8 O 0.61668 0.38295 0.09746 1.00000
  O9 O 0.36612 0.12272 0.90500 1.00000
  O10 O 0.24612 0.80962 0.39515 1.00000
  O11 O 0.91564 0.78044 0.36282 1.00000
  O12 O 0.25494 0.19727 0.59763 1.00000
  O13 O 0.13425 0.87358 0.09730 1.00000
  O14 O 0.33925 0.28490 0.36306 1.00000
  O15 O 0.91564 0.21956 0.13718 1.00000
  O16 O 0.74506 0.19727 0.09763 1.00000
  O17 O 0.11712 0.62582 0.40322 1.00000
  O18 O 0.99516 0.30732 0.89805 1.00000
  O19 O 0.33925 0.71510 0.13694 1.00000
  O20 O 0.66075 0.28490 0.86306 1.00000
  O21 O 0.00484 0.69268 0.10195 1.00000
  O22 O 0.88288 0.37418 0.59678 1.00000
  O23 O 0.25494 0.80273 0.90237 1.00000
  O24 O 0.08436 0.78044 0.86282 1.00000
  O25 O 0.66075 0.71510 0.63694 1.00000
  O26 O 0.49617 0.68409 0.60561 1.00000
  O27 O 0.86575 0.12642 0.90270 1.00000
  O28 O 0.74506 0.80273 0.40237 1.00000
  O29 O 0.08436 0.21956 0.63718 1.00000
  O30 O 0.41680 0.77318 0.36387 1.00000
  O31 O 0.75388 0.19038 0.60485 1.00000
  O32 O 0.63388 0.87728 0.09500 1.00000
  O33 O 0.00484 0.30732 0.39805 1.00000
  O34 O 0.83259 0.27935 0.36354 1.00000
  O35 O 0.41680 0.22682 0.13613 1.00000
  O36 O 0.61668 0.61705 0.40254 1.00000
  O37 O 0.49617 0.31591 0.89439 1.00000
  O38 O 0.83259 0.72065 0.13646 1.00000
  O39 O 0.50383 0.68409 0.10561 1.00000
  O40 O 0.38332 0.38295 0.59746 1.00000
  O41 O 0.13425 0.12642 0.40270 1.00000
  O42 O 0.75388 0.80962 0.89515 1.00000
  O43 O 0.58320 0.77318 0.86387 1.00000
  O44 O 0.58320 0.22682 0.63613 1.00000
  O45 O 0.88288 0.62582 0.90322 1.00000
  O46 O 0.50383 0.31591 0.39439 1.00000
  O47 O 0.63388 0.12272 0.40500 1.00000
  O48 O 0.38332 0.61705 0.90254 1.00000

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