K4Tb2Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010899985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Tb2Np(GeO4)4

Alex-ID

agm010899985

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

445.02

Å³

Cell a

6.9730

Cell b

6.9770

Cell c

9.9671

α angle

99.01

β angle

94.43

γ angle

110.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Tb2Np(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

-2.7374

eV/atom

Corrected total energy

-198.3253

Raw total energy

-187.0886

Electronic Structure

Indirect band gap

0.5555

Direct band gap

0.5558

DOS at Fermi level

0.2007

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Tb2Np(GeO4)4

Computed at

2024-11-17 14:25:47.004235

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: agm010899985).

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 agm010899985
data_agm010899985
_cell_length_a     6.97303
_cell_length_b     6.97702
_cell_length_c     9.96708
_cell_angle_alpha  99.00784
_cell_angle_beta   94.43491
_cell_angle_gamma  110.17161
_cell_volume       445.01941
_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 0.75577 0.04160 0.60210 1.00000
  K2 K 0.24423 0.95840 0.39790 1.00000
  K3 K 0.80881 0.16581 0.96482 1.00000
  K4 K 0.19119 0.83419 0.03518 1.00000
  Tb1 Tb 0.72866 0.48106 0.40500 1.00000
  Tb2 Tb 0.27134 0.51894 0.59500 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.23944 0.03663 0.73590 1.00000
  Ge2 Ge 0.76056 0.96337 0.26410 1.00000
  Ge3 Ge 0.82828 0.62491 0.73514 1.00000
  Ge4 Ge 0.17172 0.37509 0.26486 1.00000
  O1 O 0.39130 0.17029 0.89867 1.00000
  O2 O 0.60870 0.82971 0.10133 1.00000
  O3 O 0.18703 0.19353 0.62965 1.00000
  O4 O 0.81297 0.80647 0.37035 1.00000
  O5 O 0.34527 0.86814 0.64948 1.00000
  O6 O 0.65473 0.13186 0.35052 1.00000
  O7 O 0.99421 0.89642 0.79408 1.00000
  O8 O 0.00579 0.10358 0.20592 1.00000
  O9 O 0.62355 0.61581 0.61646 1.00000
  O10 O 0.37645 0.38419 0.38354 1.00000
  O11 O 0.93413 0.47733 0.62596 1.00000
  O12 O 0.06587 0.52267 0.37404 1.00000
  O13 O 0.77696 0.54119 0.89144 1.00000
  O14 O 0.22304 0.45881 0.10856 1.00000
  O15 O 0.63860 0.43351 0.14455 1.00000
  O16 O 0.36140 0.56649 0.85545 1.00000

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