NaSrAlGe2O7

Alexandria ALEX

Alex-ID: agm010898717 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

NaSrAlGe2O7

Alex-ID

agm010898717

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

345.57

Å³

Cell a

7.9670

Cell b

5.4432

Cell c

7.9700

α angle

88.97

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSrAlGe2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6902

eV/atom

Corrected total energy

-165.9567

Raw total energy

-156.1247

Electronic Structure

Indirect band gap

3.3524

Direct band gap

3.4754

DOS at Fermi level

0.0000

Total magnetisation

0.2147

μB

Additional Information

Prototype ID

ABCD2E7_109_spg1

Decomposition

NaSrAlGe2O7

Computed at

2024-08-24 23:57:03.798273

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: agm010898717).

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 agm010898717
data_agm010898717
_cell_length_a     7.96699
_cell_length_b     5.44317
_cell_length_c     7.96999
_cell_angle_alpha  88.97130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.56849
_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 0.66019 0.01522 0.06690 1.00000
  Na2 Na 0.16019 0.98478 0.93310 1.00000
  Sr1 Sr 0.34530 0.00933 0.40469 1.00000
  Sr2 Sr 0.84530 0.99067 0.59531 1.00000
  Al1 Al 0.50068 0.50192 0.74295 1.00000
  Al2 Al 0.00068 0.49808 0.25705 1.00000
  Ge1 Ge 0.85590 0.47026 0.90013 1.00000
  Ge2 Ge 0.35590 0.52974 0.09987 1.00000
  Ge3 Ge 0.14491 0.46202 0.61075 1.00000
  Ge4 Ge 0.64491 0.53798 0.38925 1.00000
  O1 O 0.85306 0.78598 0.88371 1.00000
  O2 O 0.35306 0.21402 0.11629 1.00000
  O3 O 0.13829 0.77750 0.59326 1.00000
  O4 O 0.63829 0.22250 0.40674 1.00000
  O5 O 0.57697 0.69681 0.57526 1.00000
  O6 O 0.07697 0.30319 0.42474 1.00000
  O7 O 0.40066 0.67032 0.90290 1.00000
  O8 O 0.90066 0.32968 0.09710 1.00000
  O9 O 0.66984 0.32194 0.82460 1.00000
  O10 O 0.16984 0.67806 0.17540 1.00000
  O11 O 0.34234 0.31905 0.64838 1.00000
  O12 O 0.84234 0.68095 0.35162 1.00000
  O13 O 0.51184 0.67969 0.23220 1.00000
  O14 O 0.01184 0.32031 0.76780 1.00000

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