K4Tb2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010900294 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Tb2U(GeO4)4

Alex-ID

agm010900294

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

446.56

Å³

Cell a

6.9792

Cell b

6.9891

Cell c

9.9743

α angle

98.89

β angle

94.57

γ angle

110.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Tb2U(GeO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7862

eV/atom

Corrected total energy

-197.9899

Raw total energy

-186.7533

Electronic Structure

Indirect band gap

2.0235

Direct band gap

2.0236

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Tb2U(GeO4)4

Computed at

2024-10-31 06:09:17.311342

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: agm010900294).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010900294
data_agm010900294
_cell_length_a     6.97920
_cell_length_b     6.98908
_cell_length_c     9.97431
_cell_angle_alpha  98.89283
_cell_angle_beta   94.57284
_cell_angle_gamma  110.16115
_cell_volume       446.56329
_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 0.75634 0.04122 0.60205 1.00000
  K2 K 0.24366 0.95878 0.39795 1.00000
  K3 K 0.80957 0.16484 0.96487 1.00000
  K4 K 0.19043 0.83516 0.03513 1.00000
  Tb1 Tb 0.72800 0.48093 0.40409 1.00000
  Tb2 Tb 0.27200 0.51907 0.59591 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.24012 0.03551 0.73511 1.00000
  Ge2 Ge 0.75988 0.96449 0.26489 1.00000
  Ge3 Ge 0.82963 0.62452 0.73445 1.00000
  Ge4 Ge 0.17037 0.37548 0.26555 1.00000
  O1 O 0.39163 0.16950 0.89799 1.00000
  O2 O 0.60837 0.83050 0.10201 1.00000
  O3 O 0.18790 0.19319 0.62955 1.00000
  O4 O 0.81210 0.80681 0.37045 1.00000
  O5 O 0.34603 0.86795 0.64880 1.00000
  O6 O 0.65397 0.13205 0.35120 1.00000
  O7 O 0.99544 0.89535 0.79356 1.00000
  O8 O 0.00456 0.10465 0.20644 1.00000
  O9 O 0.62432 0.61561 0.61626 1.00000
  O10 O 0.37568 0.38439 0.38374 1.00000
  O11 O 0.93450 0.47641 0.62590 1.00000
  O12 O 0.06550 0.52359 0.37410 1.00000
  O13 O 0.77737 0.54173 0.89095 1.00000
  O14 O 0.22263 0.45827 0.10905 1.00000
  O15 O 0.64062 0.43249 0.14605 1.00000
  O16 O 0.35938 0.56751 0.85395 1.00000

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