K4Nd2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010899394 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Nd2U(GeO4)4

Alex-ID

agm010899394

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

464.93

Å³

Cell a

7.1159

Cell b

7.1026

Cell c

10.0729

α angle

99.04

β angle

94.33

γ angle

110.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Nd2U(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

-2.7633

eV/atom

Corrected total energy

-197.6517

Raw total energy

-186.4151

Electronic Structure

Indirect band gap

2.0238

Direct band gap

2.0238

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Nd2U(GeO4)4

Computed at

2024-11-10 19:36:15.000679

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: agm010899394).

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 agm010899394
data_agm010899394
_cell_length_a     7.11591
_cell_length_b     7.10258
_cell_length_c     10.07286
_cell_angle_alpha  99.03744
_cell_angle_beta   94.33296
_cell_angle_gamma  110.88791
_cell_volume       464.93409
_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 0.75719 0.03882 0.59949 1.00000
  K2 K 0.24281 0.96118 0.40051 1.00000
  K3 K 0.80584 0.16726 0.96572 1.00000
  K4 K 0.19416 0.83274 0.03428 1.00000
  Nd1 Nd 0.72892 0.48011 0.40170 1.00000
  Nd2 Nd 0.27108 0.51989 0.59830 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.23821 0.03568 0.73850 1.00000
  Ge2 Ge 0.76179 0.96432 0.26150 1.00000
  Ge3 Ge 0.82836 0.62501 0.73579 1.00000
  Ge4 Ge 0.17164 0.37499 0.26421 1.00000
  O1 O 0.38658 0.17244 0.89979 1.00000
  O2 O 0.61342 0.82756 0.10021 1.00000
  O3 O 0.18027 0.18639 0.63376 1.00000
  O4 O 0.81973 0.81361 0.36624 1.00000
  O5 O 0.34843 0.87753 0.65267 1.00000
  O6 O 0.65157 0.12247 0.34733 1.00000
  O7 O 0.99998 0.88975 0.79774 1.00000
  O8 O 0.00002 0.11025 0.20226 1.00000
  O9 O 0.63058 0.62484 0.61928 1.00000
  O10 O 0.36942 0.37516 0.38072 1.00000
  O11 O 0.92742 0.47451 0.62852 1.00000
  O12 O 0.07258 0.52549 0.37148 1.00000
  O13 O 0.76972 0.53907 0.88865 1.00000
  O14 O 0.23028 0.46093 0.11135 1.00000
  O15 O 0.64025 0.43188 0.14173 1.00000
  O16 O 0.35975 0.56812 0.85827 1.00000

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