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KCa3HfMg3(GeO3)8

Alexandria ALEX

Alex-ID: agm010344583 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
KCa3HfMg3(GeO3)8
Alex-ID
agm010344583
Elements
6
Sites
80
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
1,024.56
ų
Cell a
18.4182
Å
Cell b
5.6153
Å
Cell c
10.3032
Å
α angle
74.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa3HfMg3(GeO3)8
K
2.00 · 2.5%
Ca
6.00 · 7.5%
Hf
2.00 · 2.5%
Mg
6.00 · 7.5%
Ge
16.00 · 20.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-2.6313
eV/atom
Corrected total energy
-566.0687
eV
Raw total energy
-532.3588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E8F24_1_spg13

Decomposition

MgGeO3 CaHfGe2O7 CaMg(GeO3)2 K2Hf(GeO3)3 HfO2 Ge

Computed at

2024-08-24 23:54:47.365963

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: agm010344583).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010344583
data_agm010344583
_cell_length_a     18.41815
_cell_length_b     5.61529
_cell_length_c     10.30316
_cell_angle_alpha  74.04823
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1024.55525
_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 0.53520 0.50000 0.75000 1.00000
  K2 K 0.46480 0.50000 0.25000 1.00000
  Ca1 Ca 0.27109 0.00000 0.25000 1.00000
  Ca2 Ca 0.02626 0.50000 0.75000 1.00000
  Ca3 Ca 0.78445 0.00000 0.25000 1.00000
  Ca4 Ca 0.21555 0.00000 0.75000 1.00000
  Ca5 Ca 0.97374 0.50000 0.25000 1.00000
  Ca6 Ca 0.72891 0.00000 0.75000 1.00000
  Hf1 Hf 0.57960 0.00000 0.25000 1.00000
  Hf2 Hf 0.42040 0.00000 0.75000 1.00000
  Mg1 Mg 0.32114 0.50000 0.75000 1.00000
  Mg2 Mg 0.07821 0.00000 0.25000 1.00000
  Mg3 Mg 0.16540 0.50000 0.25000 1.00000
  Mg4 Mg 0.83460 0.50000 0.75000 1.00000
  Mg5 Mg 0.92179 0.00000 0.75000 1.00000
  Mg6 Mg 0.67886 0.50000 0.25000 1.00000
  Ge1 Ge 0.17055 0.69496 0.53491 1.00000
  Ge2 Ge 0.17055 0.30504 0.96509 1.00000
  Ge3 Ge 0.92604 0.19583 0.03411 1.00000
  Ge4 Ge 0.31978 0.68635 0.03906 1.00000
  Ge5 Ge 0.92604 0.80417 0.46589 1.00000
  Ge6 Ge 0.68022 0.68635 0.53906 1.00000
  Ge7 Ge 0.31978 0.31365 0.46094 1.00000
  Ge8 Ge 0.07396 0.19583 0.53411 1.00000
  Ge9 Ge 0.68022 0.31365 0.96094 1.00000
  Ge10 Ge 0.41729 0.18137 0.03689 1.00000
  Ge11 Ge 0.07396 0.80417 0.96589 1.00000
  Ge12 Ge 0.82945 0.69496 0.03491 1.00000
  Ge13 Ge 0.41729 0.81863 0.46311 1.00000
  Ge14 Ge 0.82945 0.30504 0.46509 1.00000
  Ge15 Ge 0.58271 0.18137 0.53689 1.00000
  Ge16 Ge 0.58271 0.81863 0.96311 1.00000
  O1 O 0.35521 0.37211 0.10380 1.00000
  O2 O 0.10967 0.88437 0.60888 1.00000
  O3 O 0.25029 0.72489 0.62001 1.00000
  O4 O 0.86405 0.38210 0.10888 1.00000
  O5 O 0.16782 0.77559 0.35838 1.00000
  O6 O 0.16782 0.22441 0.14162 1.00000
  O7 O 0.00623 0.22752 0.11581 1.00000
  O8 O 0.62151 0.88069 0.61155 1.00000
  O9 O 0.35521 0.62789 0.39620 1.00000
  O10 O 0.25029 0.27511 0.87999 1.00000
  O11 O 0.92271 0.27463 0.85767 1.00000
  O12 O 0.23740 0.72404 0.11259 1.00000
  O13 O 0.13595 0.38210 0.60888 1.00000
  O14 O 0.32981 0.77799 0.85769 1.00000
  O15 O 0.92271 0.72537 0.64233 1.00000
  O16 O 0.76260 0.72404 0.61259 1.00000
  O17 O 0.10967 0.11563 0.89112 1.00000
  O18 O 0.00623 0.77248 0.38419 1.00000
  O19 O 0.32981 0.22201 0.64231 1.00000
  O20 O 0.67019 0.77799 0.35769 1.00000
  O21 O 0.99377 0.22752 0.61581 1.00000
  O22 O 0.89033 0.88437 0.10888 1.00000
  O23 O 0.23740 0.27596 0.38741 1.00000
  O24 O 0.07729 0.27463 0.35767 1.00000
  O25 O 0.67019 0.22201 0.14231 1.00000
  O26 O 0.50627 0.18294 0.10862 1.00000
  O27 O 0.86405 0.61790 0.39112 1.00000
  O28 O 0.76260 0.27596 0.88741 1.00000
  O29 O 0.07729 0.72537 0.14233 1.00000
  O30 O 0.41061 0.26593 0.85692 1.00000
  O31 O 0.74971 0.72489 0.12001 1.00000
  O32 O 0.64479 0.37211 0.60380 1.00000
  O33 O 0.99377 0.77248 0.88419 1.00000
  O34 O 0.83218 0.77559 0.85838 1.00000
  O35 O 0.41061 0.73407 0.64308 1.00000
  O36 O 0.62151 0.11931 0.88845 1.00000
  O37 O 0.50627 0.81706 0.39138 1.00000
  O38 O 0.83218 0.22441 0.64162 1.00000
  O39 O 0.49373 0.18294 0.60862 1.00000
  O40 O 0.37849 0.88069 0.11155 1.00000
  O41 O 0.13595 0.61790 0.89112 1.00000
  O42 O 0.74971 0.27511 0.37999 1.00000
  O43 O 0.58939 0.26593 0.35692 1.00000
  O44 O 0.58939 0.73407 0.14308 1.00000
  O45 O 0.89033 0.11563 0.39112 1.00000
  O46 O 0.49373 0.81706 0.89138 1.00000
  O47 O 0.64479 0.62789 0.89620 1.00000
  O48 O 0.37849 0.11931 0.38845 1.00000
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