K4Tm2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010892802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Tm2U(GeO4)4

Alex-ID

agm010892802

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

451.82

Å³

Cell a

6.9845

Cell b

7.0270

Cell c

10.1060

α angle

89.22

β angle

101.95

γ angle

111.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Tm2U(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

-2.7998

eV/atom

Corrected total energy

-198.0345

Raw total energy

-186.7978

Electronic Structure

Indirect band gap

1.9797

Direct band gap

1.9798

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Tm2U(GeO4)4

Computed at

2024-12-31 18:49:17

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: agm010892802).

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 agm010892802
data_agm010892802
_cell_length_a     6.98451
_cell_length_b     7.02703
_cell_length_c     10.10604
_cell_angle_alpha  89.21519
_cell_angle_beta   101.94675
_cell_angle_gamma  111.07006
_cell_volume       451.81804
_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 0.95477 0.22774 0.39452 1.00000
  K2 K 0.04523 0.77226 0.60548 1.00000
  K3 K 0.82780 0.17205 0.03062 1.00000
  K4 K 0.17220 0.82795 0.96938 1.00000
  Tm1 Tm 0.51521 0.31444 0.62732 1.00000
  Tm2 Tm 0.48479 0.68556 0.37268 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.97581 0.74439 0.26276 1.00000
  Ge2 Ge 0.02419 0.25561 0.73724 1.00000
  Ge3 Ge 0.39616 0.14855 0.27614 1.00000
  Ge4 Ge 0.60384 0.85145 0.72386 1.00000
  O1 O 0.83702 0.62260 0.09812 1.00000
  O2 O 0.16298 0.37740 0.90188 1.00000
  O3 O 0.81552 0.77101 0.36582 1.00000
  O4 O 0.18448 0.22899 0.63418 1.00000
  O5 O 0.14587 0.62623 0.34232 1.00000
  O6 O 0.85413 0.37377 0.65768 1.00000
  O7 O 0.11654 0.00443 0.21668 1.00000
  O8 O 0.88346 0.99557 0.78332 1.00000
  O9 O 0.42422 0.34354 0.39621 1.00000
  O10 O 0.57578 0.65646 0.60379 1.00000
  O11 O 0.54264 0.00580 0.34760 1.00000
  O12 O 0.45736 0.99420 0.65240 1.00000
  O13 O 0.47125 0.23108 0.11984 1.00000
  O14 O 0.52875 0.76892 0.88016 1.00000
  O15 O 0.57147 0.37314 0.85991 1.00000
  O16 O 0.42853 0.62686 0.14009 1.00000

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