Cs4La2Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010895009 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs4La2Np(GeO4)4

Alex-ID

agm010895009

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

523.17

Å³

Cell a

7.3708

Cell b

7.4066

Cell c

10.6243

α angle

89.25

β angle

101.76

γ angle

112.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4La2Np(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

-2.7111

eV/atom

Corrected total energy

-197.2205

Raw total energy

-185.9839

Electronic Structure

Indirect band gap

0.6069

Direct band gap

0.6070

DOS at Fermi level

-0.1571

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

Cs4La2Np(GeO4)4

Computed at

2025-02-07 15:03:01

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: agm010895009).

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 agm010895009
data_agm010895009
_cell_length_a     7.37077
_cell_length_b     7.40663
_cell_length_c     10.62429
_cell_angle_alpha  89.25117
_cell_angle_beta   101.76347
_cell_angle_gamma  112.52009
_cell_volume       523.16929
_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
  Cs1 Cs 0.94742 0.23994 0.40201 1.00000
  Cs2 Cs 0.05258 0.76006 0.59799 1.00000
  Cs3 Cs 0.81886 0.16184 0.04051 1.00000
  Cs4 Cs 0.18114 0.83816 0.95949 1.00000
  La1 La 0.52344 0.30693 0.63594 1.00000
  La2 La 0.47656 0.69307 0.36406 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.96655 0.75690 0.24993 1.00000
  Ge2 Ge 0.03345 0.24310 0.75007 1.00000
  Ge3 Ge 0.38281 0.15734 0.27196 1.00000
  Ge4 Ge 0.61719 0.84266 0.72804 1.00000
  O1 O 0.82227 0.63818 0.09554 1.00000
  O2 O 0.17773 0.36182 0.90446 1.00000
  O3 O 0.81111 0.78056 0.34797 1.00000
  O4 O 0.18889 0.21944 0.65203 1.00000
  O5 O 0.12865 0.64428 0.32186 1.00000
  O6 O 0.87135 0.35572 0.67814 1.00000
  O7 O 0.11568 0.00838 0.21476 1.00000
  O8 O 0.88432 0.99162 0.78524 1.00000
  O9 O 0.41229 0.33688 0.39239 1.00000
  O10 O 0.58771 0.66312 0.60761 1.00000
  O11 O 0.51641 0.01420 0.33332 1.00000
  O12 O 0.48359 0.98580 0.66668 1.00000
  O13 O 0.46059 0.25750 0.12846 1.00000
  O14 O 0.53941 0.74250 0.87154 1.00000
  O15 O 0.56724 0.36525 0.87814 1.00000
  O16 O 0.43276 0.63475 0.12186 1.00000

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