Rb4Ce2Th(GeO4)4

Alexandria ALEX

Alex-ID: agm010900844 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb4Ce2Th(GeO4)4

Alex-ID

agm010900844

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

495.71

Å³

Cell a

7.1767

Cell b

7.2430

Cell c

10.4643

α angle

89.20

β angle

102.25

γ angle

110.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb4Ce2Th(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

0.0253

eV/atom

Formation energy

-2.7789

eV/atom

Corrected total energy

-195.9924

Raw total energy

-184.7557

Electronic Structure

Indirect band gap

1.9832

Direct band gap

1.9841

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Rb2CeGe2O7 ThO2

Computed at

2024-12-22 19:17:46

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: agm010900844).

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 agm010900844
data_agm010900844
_cell_length_a     7.17673
_cell_length_b     7.24304
_cell_length_c     10.46434
_cell_angle_alpha  89.19532
_cell_angle_beta   102.24611
_cell_angle_gamma  110.82962
_cell_volume       495.70719
_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 0.94544 0.23514 0.39183 1.00000
  Rb2 Rb 0.05456 0.76486 0.60817 1.00000
  Rb3 Rb 0.83001 0.17142 0.02822 1.00000
  Rb4 Rb 0.16999 0.82858 0.97178 1.00000
  Ce1 Ce 0.52428 0.30983 0.63935 1.00000
  Ce2 Ce 0.47572 0.69017 0.36065 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.97506 0.75396 0.26459 1.00000
  Ge2 Ge 0.02494 0.24604 0.73541 1.00000
  Ge3 Ge 0.38710 0.15194 0.27576 1.00000
  Ge4 Ge 0.61290 0.84806 0.72424 1.00000
  O1 O 0.84526 0.62854 0.11109 1.00000
  O2 O 0.15474 0.37146 0.88891 1.00000
  O3 O 0.81080 0.77691 0.36261 1.00000
  O4 O 0.18920 0.22309 0.63739 1.00000
  O5 O 0.14496 0.64922 0.35655 1.00000
  O6 O 0.85504 0.35078 0.64345 1.00000
  O7 O 0.11390 0.00823 0.22788 1.00000
  O8 O 0.88610 0.99177 0.77212 1.00000
  O9 O 0.41948 0.34516 0.39251 1.00000
  O10 O 0.58052 0.65484 0.60749 1.00000
  O11 O 0.52554 0.00855 0.35223 1.00000
  O12 O 0.47446 0.99145 0.64777 1.00000
  O13 O 0.45911 0.22705 0.12740 1.00000
  O14 O 0.54089 0.77295 0.87260 1.00000
  O15 O 0.59151 0.35914 0.84304 1.00000
  O16 O 0.40849 0.64086 0.15696 1.00000

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