NaSr3MnCd(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010378937 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSr3MnCd(Ge2O7)2

Alex-ID

agm010378937

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

386.02

Å³

Cell a

5.4073

Cell b

8.4190

Cell c

8.4827

α angle

90.48

β angle

88.78

γ angle

89.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3MnCd(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

0.0414

eV/atom

Formation energy

-2.4181

eV/atom

Corrected total energy

-162.4004

Raw total energy

-150.8875

Electronic Structure

Indirect band gap

1.5454

Direct band gap

1.5595

DOS at Fermi level

0.0000

Total magnetisation

3.9645

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Sr3Mn2(Ge2O7)2 SrCdGeO4 SrGeO3 Na2GeO3

Computed at

2024-04-08 19:29:53

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: agm010378937).

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 agm010378937
data_agm010378937
_cell_length_a     5.40728
_cell_length_b     8.41899
_cell_length_c     8.48272
_cell_angle_alpha  90.47855
_cell_angle_beta   88.77534
_cell_angle_gamma  89.15523
_cell_volume       386.02137
_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 0.48062 0.22526 0.61012 1.00000
  Sr1 Sr 0.48164 0.65126 0.81913 1.00000
  Sr2 Sr 0.50795 0.83653 0.35015 1.00000
  Sr3 Sr 0.50726 0.34135 0.16256 1.00000
  Mn1 Mn 0.00830 0.99306 0.02192 1.00000
  Cd1 Cd 0.99067 0.51044 0.50120 1.00000
  Ge1 Ge 0.96812 0.36018 0.85755 1.00000
  Ge2 Ge 0.03973 0.86183 0.64018 1.00000
  Ge3 Ge 0.95473 0.63386 0.13825 1.00000
  Ge4 Ge 0.04005 0.14033 0.36890 1.00000
  O1 O 0.28693 0.37859 0.84883 1.00000
  O2 O 0.72981 0.82119 0.61764 1.00000
  O3 O 0.27517 0.62959 0.14023 1.00000
  O4 O 0.72087 0.13775 0.35587 1.00000
  O5 O 0.79024 0.39168 0.68926 1.00000
  O6 O 0.13811 0.88593 0.83739 1.00000
  O7 O 0.76562 0.56789 0.29770 1.00000
  O8 O 0.19827 0.04715 0.20097 1.00000
  O9 O 0.20815 0.31684 0.38727 1.00000
  O10 O 0.81933 0.82660 0.10863 1.00000
  O11 O 0.23607 0.70294 0.56834 1.00000
  O12 O 0.86422 0.19306 0.96599 1.00000
  O13 O 0.16704 0.02726 0.53196 1.00000
  O14 O 0.82109 0.51942 0.97997 1.00000

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