K4Pr2Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010898515 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Pr2Np(GeO4)4

Alex-ID

agm010898515

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

467.82

Å³

Cell a

7.1187

Cell b

7.1439

Cell c

10.0866

α angle

94.16

β angle

99.17

γ angle

111.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Pr2Np(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

-2.7083

eV/atom

Corrected total energy

-197.8417

Raw total energy

-186.6051

Electronic Structure

Indirect band gap

0.5593

Direct band gap

0.5594

DOS at Fermi level

0.1534

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Pr2Np(GeO4)4

Computed at

2024-10-31 06:20:31.711145

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: agm010898515).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010898515
data_agm010898515
_cell_length_a     7.11874
_cell_length_b     7.14394
_cell_length_c     10.08660
_cell_angle_alpha  94.15816
_cell_angle_beta   99.16546
_cell_angle_gamma  111.07699
_cell_volume       467.81983
_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 0.96132 0.24312 0.40138 1.00000
  K2 K 0.03868 0.75688 0.59862 1.00000
  K3 K 0.83163 0.19616 0.03467 1.00000
  K4 K 0.16837 0.80384 0.96533 1.00000
  Pr1 Pr 0.51991 0.27063 0.59857 1.00000
  Pr2 Pr 0.48009 0.72937 0.40143 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.96338 0.76259 0.25976 1.00000
  Ge2 Ge 0.03662 0.23741 0.74024 1.00000
  Ge3 Ge 0.37477 0.17283 0.26313 1.00000
  Ge4 Ge 0.62523 0.82717 0.73687 1.00000
  O1 O 0.82602 0.61442 0.09902 1.00000
  O2 O 0.17398 0.38558 0.90098 1.00000
  O3 O 0.81550 0.82255 0.36509 1.00000
  O4 O 0.18450 0.17745 0.63491 1.00000
  O5 O 0.11984 0.65111 0.34562 1.00000
  O6 O 0.88016 0.34889 0.65438 1.00000
  O7 O 0.11103 0.99944 0.20044 1.00000
  O8 O 0.88897 0.00056 0.79956 1.00000
  O9 O 0.37267 0.36801 0.37972 1.00000
  O10 O 0.62733 0.63199 0.62028 1.00000
  O11 O 0.52558 0.07428 0.37042 1.00000
  O12 O 0.47442 0.92572 0.62958 1.00000
  O13 O 0.46195 0.23245 0.11115 1.00000
  O14 O 0.53805 0.76755 0.88885 1.00000
  O15 O 0.56697 0.36200 0.86035 1.00000
  O16 O 0.43303 0.63800 0.13965 1.00000

Get direct link