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NaCaAlGe2O7

Alexandria ALEX

Alex-ID: agm010910697 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
NaCaAlGe2O7
Alex-ID
agm010910697
Elements
5
Sites
24
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
330.38
ų
Cell a
7.9137
Å
Cell b
7.9137
Å
Cell c
5.2754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaAlGe2O7
Na
2.00 · 8.3%
Ca
2.00 · 8.3%
Al
2.00 · 8.3%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-2.6777
eV/atom
Corrected total energy
-166.2828
eV
Raw total energy
-156.4507
eV

Electronic Structure

Indirect band gap
3.3445
eV
Direct band gap
3.4589
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1519
μB

Additional Information

Prototype ID

ABCD2E7_106_spg35

Decomposition

Ca3Al2(GeO4)3 NaAlGeO4 Na4Ge9O20 Na2GeO3

Computed at

2024-04-10 09:26:43.980806

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: agm010910697).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010910697
data_agm010910697
_cell_length_a     7.91370
_cell_length_b     7.91370
_cell_length_c     5.27542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.18754
_cell_volume       330.38011
_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 0.84270 0.84270 0.51937 1.00000
  Na2 Na 0.15730 0.15730 0.51937 1.00000
  Ca1 Ca 0.66003 0.33997 0.47841 1.00000
  Ca2 Ca 0.33997 0.66003 0.47841 1.00000
  Al1 Al 0.50000 0.00000 0.00322 1.00000
  Al2 Al 0.00000 0.50000 0.00322 1.00000
  Ge1 Ge 0.64536 0.64536 0.96360 1.00000
  Ge2 Ge 0.85373 0.14627 0.03449 1.00000
  Ge3 Ge 0.35464 0.35464 0.96360 1.00000
  Ge4 Ge 0.14627 0.85373 0.03449 1.00000
  O1 O 0.63219 0.63219 0.28988 1.00000
  O2 O 0.84354 0.15646 0.70933 1.00000
  O3 O 0.36781 0.36781 0.28988 1.00000
  O4 O 0.15646 0.84354 0.70933 1.00000
  O5 O 0.00000 0.00000 0.17397 1.00000
  O6 O 0.50000 0.50000 0.80076 1.00000
  O7 O 0.34013 0.90474 0.19321 1.00000
  O8 O 0.16245 0.41197 0.81396 1.00000
  O9 O 0.65987 0.09526 0.19321 1.00000
  O10 O 0.83755 0.58803 0.81396 1.00000
  O11 O 0.58803 0.83755 0.81396 1.00000
  O12 O 0.90474 0.34013 0.19321 1.00000
  O13 O 0.41197 0.16245 0.81396 1.00000
  O14 O 0.09526 0.65987 0.19321 1.00000
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