NaSr3CdNi(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010380720 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSr3CdNi(Ge2O7)2

Alex-ID

agm010380720

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

375.82

Å³

Cell a

5.4719

Cell b

8.3030

Cell c

8.2791

α angle

90.92

β angle

89.90

γ angle

92.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3CdNi(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0462

eV/atom

Formation energy

-2.2908

eV/atom

Corrected total energy

-155.9593

Raw total energy

-143.9633

Electronic Structure

Indirect band gap

1.8075

Direct band gap

1.8075

DOS at Fermi level

0.0000

Total magnetisation

2.8641

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Na2Cd3Ge3O10 Ni2GeO4 Na2GeO3 SrCdGeO4 NaO4 SrGeO3

Computed at

2024-04-08 18:34:43

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: agm010380720).

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 agm010380720
data_agm010380720
_cell_length_a     5.47190
_cell_length_b     8.30302
_cell_length_c     8.27913
_cell_angle_alpha  90.92110
_cell_angle_beta   89.90396
_cell_angle_gamma  92.21158
_cell_volume       375.81917
_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
  Na1 Na 0.46083 0.21991 0.63461 1.00000
  Sr1 Sr 0.47642 0.68079 0.84977 1.00000
  Sr2 Sr 0.50570 0.83734 0.35262 1.00000
  Sr3 Sr 0.50808 0.32351 0.15450 1.00000
  Cd1 Cd 0.98846 0.50833 0.49736 1.00000
  Ni1 Ni 0.99879 0.99816 0.01669 1.00000
  Ge1 Ge 0.97088 0.34720 0.86086 1.00000
  Ge2 Ge 0.04837 0.86536 0.64931 1.00000
  Ge3 Ge 0.94279 0.64538 0.12882 1.00000
  Ge4 Ge 0.04635 0.13743 0.36118 1.00000
  O1 O 0.28724 0.37300 0.87240 1.00000
  O2 O 0.73868 0.82231 0.63222 1.00000
  O3 O 0.25788 0.65779 0.13941 1.00000
  O4 O 0.73113 0.12326 0.34390 1.00000
  O5 O 0.82656 0.34688 0.67335 1.00000
  O6 O 0.17656 0.91942 0.84323 1.00000
  O7 O 0.76157 0.57754 0.29388 1.00000
  O8 O 0.20791 0.05034 0.18828 1.00000
  O9 O 0.21310 0.32191 0.38290 1.00000
  O10 O 0.78670 0.82669 0.07657 1.00000
  O11 O 0.23350 0.70243 0.58903 1.00000
  O12 O 0.83310 0.18145 0.97084 1.00000
  O13 O 0.17911 0.02052 0.52031 1.00000
  O14 O 0.82029 0.51304 0.96796 1.00000

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