CsNa3Al4(GeO4)4

Alexandria ALEX

Alex-ID: agm010933739 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsNa3Al4(GeO4)4

Alex-ID

agm010933739

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

826.04

Å³

Cell a

8.7418

Cell b

10.3021

Cell c

10.4172

α angle

61.70

β angle

89.90

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsNa3Al4(GeO4)4

2.00 · 3.6%

6.00 · 10.7%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0152

eV/atom

Formation energy

-2.6364

eV/atom

Corrected total energy

-382.8295

Raw total energy

-360.3562

Electronic Structure

Indirect band gap

3.1343

Direct band gap

3.1570

DOS at Fermi level

0.0000

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

AB3C4D4E16_15_spg1

Decomposition

NaAlGeO4 Cs2Al2Ge3O10 NaAlO2

Computed at

2024-11-08 09:17:21.420894

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: agm010933739).

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 agm010933739
data_agm010933739
_cell_length_a     8.74178
_cell_length_b     10.30213
_cell_length_c     10.41715
_cell_angle_alpha  61.70181
_cell_angle_beta   89.89870
_cell_angle_gamma  89.92657
_cell_volume       826.03912
_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 0.00877 0.99077 0.01978 1.00000
  Cs2 Cs 0.50870 0.02057 0.98565 1.00000
  Na1 Na 0.50972 0.55828 0.99099 1.00000
  Na2 Na 0.51174 0.42757 0.55160 1.00000
  Na3 Na 0.49951 0.98727 0.43043 1.00000
  Na4 Na 0.01233 0.00237 0.55679 1.00000
  Na5 Na 0.00526 0.57629 0.46225 1.00000
  Na6 Na 0.01105 0.43872 0.99753 1.00000
  Al1 Al 0.31569 0.23873 0.10751 1.00000
  Al2 Al 0.82422 0.34931 0.33694 1.00000
  Al3 Al 0.81751 0.89996 0.35140 1.00000
  Al4 Al 0.19795 0.90222 0.34970 1.00000
  Al5 Al 0.32063 0.10190 0.65004 1.00000
  Al6 Al 0.32139 0.65447 0.65964 1.00000
  Al7 Al 0.81453 0.75990 0.89471 1.00000
  Al8 Al 0.82590 0.32774 0.76192 1.00000
  Ge1 Ge 0.32133 0.67120 0.23995 1.00000
  Ge2 Ge 0.69165 0.66889 0.23895 1.00000
  Ge3 Ge 0.70255 0.24061 0.10896 1.00000
  Ge4 Ge 0.19094 0.34748 0.33533 1.00000
  Ge5 Ge 0.70074 0.10085 0.64855 1.00000
  Ge6 Ge 0.69418 0.65007 0.66458 1.00000
  Ge7 Ge 0.20085 0.75955 0.89106 1.00000
  Ge8 Ge 0.19233 0.33082 0.75917 1.00000
  O1 O 0.31497 0.72503 0.04959 1.00000
  O2 O 0.70551 0.72537 0.05152 1.00000
  O3 O 0.50560 0.72427 0.27012 1.00000
  O4 O 0.51023 0.30141 0.07190 1.00000
  O5 O 0.80449 0.34941 0.16837 1.00000
  O6 O 0.21808 0.35322 0.16644 1.00000
  O7 O 0.69819 0.47724 0.35068 1.00000
  O8 O 0.32258 0.47576 0.34923 1.00000
  O9 O 0.00939 0.41456 0.34573 1.00000
  O10 O 0.70010 0.04982 0.23113 1.00000
  O11 O 0.30850 0.05031 0.22391 1.00000
  O12 O 0.22722 0.17112 0.47977 1.00000
  O13 O 0.79276 0.16880 0.47865 1.00000
  O14 O 0.00611 0.94563 0.36133 1.00000
  O15 O 0.69008 0.23630 0.70706 1.00000
  O16 O 0.82233 0.76285 0.29158 1.00000
  O17 O 0.33083 0.23720 0.70901 1.00000
  O18 O 0.18496 0.76079 0.29018 1.00000
  O19 O 0.51049 0.05039 0.63413 1.00000
  O20 O 0.28641 0.83019 0.52006 1.00000
  O21 O 0.72301 0.82993 0.52189 1.00000
  O22 O 0.81297 0.95014 0.77063 1.00000
  O23 O 0.20783 0.95013 0.77345 1.00000
  O24 O 0.50838 0.58686 0.66117 1.00000
  O25 O 0.81706 0.52097 0.65092 1.00000
  O26 O 0.20390 0.52202 0.64389 1.00000
  O27 O 0.72346 0.64755 0.83352 1.00000
  O28 O 0.29410 0.64662 0.83348 1.00000
  O29 O 0.00940 0.70349 0.93814 1.00000
  O30 O 0.00962 0.27489 0.73445 1.00000
  O31 O 0.21307 0.28215 0.94481 1.00000
  O32 O 0.80252 0.27006 0.94982 1.00000

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