Rb4Nd2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010906341 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb4Nd2U(GeO4)4

Alex-ID

agm010906341

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

479.60

Å³

Cell a

7.1898

Cell b

7.1909

Cell c

10.1708

α angle

99.75

β angle

93.77

γ angle

110.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Nd2U(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

-2.7502

eV/atom

Corrected total energy

-196.7593

Raw total energy

-185.5227

Electronic Structure

Indirect band gap

2.0627

Direct band gap

2.0628

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Rb4Nd2U(GeO4)4

Computed at

2024-10-31 06:14:00.153808

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: agm010906341).

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 agm010906341
data_agm010906341
_cell_length_a     7.18980
_cell_length_b     7.19093
_cell_length_c     10.17083
_cell_angle_alpha  99.75048
_cell_angle_beta   93.76573
_cell_angle_gamma  110.89832
_cell_volume       479.59526
_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
  Rb1 Rb 0.75065 0.04627 0.60411 1.00000
  Rb2 Rb 0.24935 0.95373 0.39589 1.00000
  Rb3 Rb 0.81163 0.16653 0.96163 1.00000
  Rb4 Rb 0.18837 0.83347 0.03837 1.00000
  Nd1 Nd 0.72972 0.48211 0.39928 1.00000
  Nd2 Nd 0.27028 0.51789 0.60072 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.23347 0.03506 0.73933 1.00000
  Ge2 Ge 0.76653 0.96494 0.26067 1.00000
  Ge3 Ge 0.82554 0.62753 0.73316 1.00000
  Ge4 Ge 0.17446 0.37247 0.26684 1.00000
  O1 O 0.37994 0.17554 0.89862 1.00000
  O2 O 0.62006 0.82446 0.10138 1.00000
  O3 O 0.18652 0.18882 0.63629 1.00000
  O4 O 0.81348 0.81118 0.36371 1.00000
  O5 O 0.33939 0.87060 0.65846 1.00000
  O6 O 0.66061 0.12940 0.34154 1.00000
  O7 O 0.99270 0.89209 0.79355 1.00000
  O8 O 0.00730 0.10791 0.20645 1.00000
  O9 O 0.62721 0.61952 0.61779 1.00000
  O10 O 0.37279 0.38048 0.38221 1.00000
  O11 O 0.93039 0.48302 0.62738 1.00000
  O12 O 0.06961 0.51698 0.37262 1.00000
  O13 O 0.76391 0.54242 0.88399 1.00000
  O14 O 0.23609 0.45758 0.11601 1.00000
  O15 O 0.64080 0.43395 0.13859 1.00000
  O16 O 0.35920 0.56605 0.86141 1.00000

Get direct link