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KBa2TbFe2(GeO3)6

Alexandria ALEX

Alex-ID: agm010367256 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KBa2TbFe2(GeO3)6
Alex-ID
agm010367256
Elements
6
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
858.54
ų
Cell a
15.7101
Å
Cell b
15.7101
Å
Cell c
5.6606
Å
α angle
85.18
°
β angle
85.18
°
γ angle
140.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2TbFe2(GeO3)6
K
2.00 · 3.3%
Ba
4.00 · 6.7%
Tb
2.00 · 3.3%
Fe
4.00 · 6.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-2.3836
eV/atom
Corrected total energy
-429.9305
eV
Raw total energy
-393.7161
eV

Electronic Structure

Indirect band gap
2.1080
eV
Direct band gap
2.1303
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

Ba2FeGe2O7 BaGe4O9 K4Ge9O20 Tb2Ge2O7 Fe2GeO4

Computed at

2024-07-25 17:29:21.181894

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: agm010367256).

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 agm010367256
data_agm010367256
_cell_length_a     15.71006
_cell_length_b     15.71006
_cell_length_c     5.66063
_cell_angle_alpha  85.18047
_cell_angle_beta   85.18047
_cell_angle_gamma  140.61233
_cell_volume       858.54006
_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 0.77314 0.22686 0.25000 1.00000
  K2 K 0.22686 0.77314 0.75000 1.00000
  Ba1 Ba 0.10072 0.89928 0.25000 1.00000
  Ba2 Ba 0.43660 0.56340 0.25000 1.00000
  Ba3 Ba 0.56340 0.43660 0.75000 1.00000
  Ba4 Ba 0.89928 0.10072 0.75000 1.00000
  Tb1 Tb 0.29877 0.70123 0.25000 1.00000
  Tb2 Tb 0.70123 0.29877 0.75000 1.00000
  Fe1 Fe 0.63287 0.36713 0.25000 1.00000
  Fe2 Fe 0.97033 0.02967 0.25000 1.00000
  Fe3 Fe 0.02967 0.97033 0.75000 1.00000
  Fe4 Fe 0.36713 0.63287 0.75000 1.00000
  Ge1 Ge 0.75468 0.69325 0.18676 1.00000
  Ge2 Ge 0.30675 0.24532 0.31324 1.00000
  Ge3 Ge 0.08312 0.35100 0.20360 1.00000
  Ge4 Ge 0.35100 0.08312 0.70360 1.00000
  Ge5 Ge 0.64900 0.91688 0.29640 1.00000
  Ge6 Ge 0.41474 0.02506 0.21115 1.00000
  Ge7 Ge 0.91688 0.64900 0.79640 1.00000
  Ge8 Ge 0.69325 0.75468 0.68676 1.00000
  Ge9 Ge 0.97494 0.58526 0.28885 1.00000
  Ge10 Ge 0.24532 0.30675 0.81324 1.00000
  Ge11 Ge 0.02506 0.41474 0.71115 1.00000
  Ge12 Ge 0.58526 0.97494 0.78885 1.00000
  O1 O 0.35116 0.34236 0.54036 1.00000
  O2 O 0.72843 0.56429 0.27574 1.00000
  O3 O 0.91840 0.86989 0.11838 1.00000
  O4 O 0.69326 0.01194 0.52527 1.00000
  O5 O 0.13011 0.08160 0.38162 1.00000
  O6 O 0.06719 0.22901 0.28302 1.00000
  O7 O 0.01194 0.69326 0.02527 1.00000
  O8 O 0.43571 0.27157 0.22426 1.00000
  O9 O 0.24820 0.52819 0.12812 1.00000
  O10 O 0.22901 0.06719 0.78302 1.00000
  O11 O 0.65764 0.64884 0.95964 1.00000
  O12 O 0.01478 0.67713 0.52362 1.00000
  O13 O 0.52819 0.24820 0.62812 1.00000
  O14 O 0.47181 0.75180 0.37188 1.00000
  O15 O 0.39592 0.90086 0.27710 1.00000
  O16 O 0.34236 0.35116 0.04036 1.00000
  O17 O 0.77099 0.93281 0.21698 1.00000
  O18 O 0.75180 0.47181 0.87188 1.00000
  O19 O 0.57925 0.19983 0.14528 1.00000
  O20 O 0.56429 0.72843 0.77574 1.00000
  O21 O 0.98806 0.30674 0.97473 1.00000
  O22 O 0.93281 0.77099 0.71698 1.00000
  O23 O 0.86989 0.91840 0.61838 1.00000
  O24 O 0.80017 0.42075 0.35472 1.00000
  O25 O 0.30674 0.98806 0.47473 1.00000
  O26 O 0.67713 0.01478 0.02362 1.00000
  O27 O 0.09914 0.60408 0.22290 1.00000
  O28 O 0.08160 0.13011 0.88162 1.00000
  O29 O 0.90086 0.39592 0.77710 1.00000
  O30 O 0.32287 0.98522 0.97638 1.00000
  O31 O 0.27157 0.43571 0.72426 1.00000
  O32 O 0.19983 0.57925 0.64528 1.00000
  O33 O 0.64884 0.65764 0.45964 1.00000
  O34 O 0.42075 0.80017 0.85472 1.00000
  O35 O 0.60408 0.09914 0.72290 1.00000
  O36 O 0.98522 0.32287 0.47638 1.00000
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