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KAcGeO4

Alexandria ALEX

Alex-ID: agm063751164 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KAcGeO4
Alex-ID
agm063751164
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.04
ų
Cell a
5.9846
Å
Cell b
6.4296
Å
Cell c
7.8789
Å
α angle
88.43
°
β angle
91.86
°
γ angle
96.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcGeO4
K
2.00 · 14.3%
Ac
2.00 · 14.3%
Ge
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-2.7660
eV/atom
Corrected total energy
-98.0459
eV
Raw total energy
-92.4276
eV

Electronic Structure

Indirect band gap
3.2693
eV
Direct band gap
3.2786
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_643_spg11

Decomposition

KAcGeO4

Computed at

2024-09-22 23:31:10.378367

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: agm063751164).

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 agm063751164
data_agm063751164
_cell_length_a     5.98460
_cell_length_b     6.42961
_cell_length_c     7.87892
_cell_angle_alpha  88.42738
_cell_angle_beta   91.86461
_cell_angle_gamma  96.39294
_cell_volume       301.03853
_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 0.25755 0.59203 0.86603 1.00000
  K2 K 0.74245 0.40797 0.13397 1.00000
  Ac1 Ac 0.21635 0.79605 0.42379 1.00000
  Ac2 Ac 0.78365 0.20395 0.57621 1.00000
  Ge1 Ge 0.24701 0.30661 0.34930 1.00000
  Ge2 Ge 0.75299 0.69339 0.65070 1.00000
  O1 O 0.52543 0.85001 0.64947 1.00000
  O2 O 0.00498 0.11712 0.32354 1.00000
  O3 O 0.47457 0.14999 0.35053 1.00000
  O4 O 0.99502 0.88288 0.67646 1.00000
  O5 O 0.25586 0.52035 0.20147 1.00000
  O6 O 0.74414 0.47965 0.79853 1.00000
  O7 O 0.21183 0.41296 0.55359 1.00000
  O8 O 0.78817 0.58704 0.44641 1.00000
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