K2Ca4Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010900510 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Ca4Np(GeO4)4

Alex-ID

agm010900510

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

432.21

Å³

Cell a

6.8643

Cell b

6.8729

Cell c

10.0469

α angle

98.21

β angle

93.98

γ angle

111.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ca4Np(GeO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0145

eV/atom

Formation energy

-2.7779

eV/atom

Corrected total energy

-195.9584

Raw total energy

-184.7218

Electronic Structure

Indirect band gap

0.5636

Direct band gap

0.5639

DOS at Fermi level

0.1712

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

K4Ge9O20 K4CaNp3O12 CaGeO3 Ca2GeO4

Computed at

2025-01-23 00:30:27

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: agm010900510).

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 agm010900510
data_agm010900510
_cell_length_a     6.86428
_cell_length_b     6.87286
_cell_length_c     10.04689
_cell_angle_alpha  98.21011
_cell_angle_beta   93.98064
_cell_angle_gamma  111.63879
_cell_volume       432.20988
_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 0.68477 0.32490 0.53885 1.00000
  K2 K 0.31523 0.67510 0.46115 1.00000
  Ca1 Ca 0.22191 0.97529 0.89424 1.00000
  Ca2 Ca 0.77809 0.02471 0.10576 1.00000
  Ca3 Ca 0.73834 0.48040 0.92486 1.00000
  Ca4 Ca 0.26166 0.51960 0.07514 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67512 0.90829 0.77829 1.00000
  Ge2 Ge 0.32488 0.09171 0.22171 1.00000
  Ge3 Ge 0.23856 0.46706 0.76543 1.00000
  Ge4 Ge 0.76144 0.53294 0.23457 1.00000
  O1 O 0.60598 0.09675 0.87958 1.00000
  O2 O 0.39402 0.90325 0.12042 1.00000
  O3 O 0.84758 0.84495 0.88532 1.00000
  O4 O 0.15242 0.15505 0.11468 1.00000
  O5 O 0.73560 0.97211 0.61689 1.00000
  O6 O 0.26440 0.02789 0.38311 1.00000
  O7 O 0.45814 0.66098 0.71012 1.00000
  O8 O 0.54186 0.33902 0.28988 1.00000
  O9 O 0.09378 0.57851 0.86828 1.00000
  O10 O 0.90622 0.42149 0.13172 1.00000
  O11 O 0.10801 0.33557 0.60078 1.00000
  O12 O 0.89199 0.66443 0.39922 1.00000
  O13 O 0.34815 0.34571 0.87596 1.00000
  O14 O 0.65185 0.65429 0.12404 1.00000
  O15 O 0.85472 0.06366 0.35799 1.00000
  O16 O 0.14528 0.93634 0.64201 1.00000

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