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NaCa2ZrZn2(GeO3)6

Alexandria ALEX

Alex-ID: agm010342035 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaCa2ZrZn2(GeO3)6
Alex-ID
agm010342035
Elements
6
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
771.38
ų
Cell a
14.7240
Å
Cell b
14.7240
Å
Cell c
5.5857
Å
α angle
84.77
°
β angle
84.77
°
γ angle
138.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2ZrZn2(GeO3)6
Na
2.00 · 3.3%
Ca
4.00 · 6.7%
Zr
2.00 · 3.3%
Zn
4.00 · 6.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-2.4016
eV/atom
Corrected total energy
-410.8532
eV
Raw total energy
-385.5708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

CaGeO3 Zn2GeO4 Na2CaZr2(GeO4)3 Na4Ge9O20 CaZrGe2O7 Ge

Computed at

2024-08-24 23:49:35.574393

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: agm010342035).

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 agm010342035
data_agm010342035
_cell_length_a     14.72405
_cell_length_b     14.72405
_cell_length_c     5.58568
_cell_angle_alpha  84.77222
_cell_angle_beta   84.77222
_cell_angle_gamma  138.74359
_cell_volume       771.37612
_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 0.77219 0.22781 0.25000 1.00000
  Na2 Na 0.22781 0.77219 0.75000 1.00000
  Ca1 Ca 0.09924 0.90076 0.25000 1.00000
  Ca2 Ca 0.43759 0.56241 0.25000 1.00000
  Ca3 Ca 0.56241 0.43759 0.75000 1.00000
  Ca4 Ca 0.90076 0.09924 0.75000 1.00000
  Zr1 Zr 0.30091 0.69909 0.25000 1.00000
  Zr2 Zr 0.69909 0.30091 0.75000 1.00000
  Zn1 Zn 0.63041 0.36959 0.25000 1.00000
  Zn2 Zn 0.96989 0.03011 0.25000 1.00000
  Zn3 Zn 0.03011 0.96989 0.75000 1.00000
  Zn4 Zn 0.36959 0.63041 0.75000 1.00000
  Ge1 Ge 0.74785 0.68327 0.22741 1.00000
  Ge2 Ge 0.31673 0.25215 0.27259 1.00000
  Ge3 Ge 0.07714 0.34238 0.22945 1.00000
  Ge4 Ge 0.34238 0.07714 0.72945 1.00000
  Ge5 Ge 0.65762 0.92286 0.27055 1.00000
  Ge6 Ge 0.40825 0.01550 0.22587 1.00000
  Ge7 Ge 0.92286 0.65762 0.77055 1.00000
  Ge8 Ge 0.68327 0.74785 0.72741 1.00000
  Ge9 Ge 0.98450 0.59175 0.27413 1.00000
  Ge10 Ge 0.25215 0.31673 0.77259 1.00000
  Ge11 Ge 0.01550 0.40825 0.72587 1.00000
  Ge12 Ge 0.59175 0.98450 0.77413 1.00000
  O1 O 0.36925 0.34858 0.51635 1.00000
  O2 O 0.71763 0.54644 0.35231 1.00000
  O3 O 0.92158 0.85958 0.13429 1.00000
  O4 O 0.70223 0.00993 0.52477 1.00000
  O5 O 0.14042 0.07842 0.36571 1.00000
  O6 O 0.05851 0.21454 0.34780 1.00000
  O7 O 0.00993 0.70223 0.02477 1.00000
  O8 O 0.45356 0.28237 0.14769 1.00000
  O9 O 0.25229 0.52632 0.14114 1.00000
  O10 O 0.21454 0.05851 0.84780 1.00000
  O11 O 0.65142 0.63075 0.98365 1.00000
  O12 O 0.03616 0.68555 0.51716 1.00000
  O13 O 0.52632 0.25229 0.64114 1.00000
  O14 O 0.47368 0.74771 0.35886 1.00000
  O15 O 0.38681 0.88140 0.33067 1.00000
  O16 O 0.34858 0.36925 0.01635 1.00000
  O17 O 0.78546 0.94149 0.15220 1.00000
  O18 O 0.74771 0.47368 0.85886 1.00000
  O19 O 0.58502 0.19334 0.12895 1.00000
  O20 O 0.54644 0.71763 0.85231 1.00000
  O21 O 0.99007 0.29777 0.97523 1.00000
  O22 O 0.94149 0.78546 0.65220 1.00000
  O23 O 0.85958 0.92158 0.63429 1.00000
  O24 O 0.80666 0.41498 0.37105 1.00000
  O25 O 0.29777 0.99007 0.47523 1.00000
  O26 O 0.68555 0.03616 0.01716 1.00000
  O27 O 0.11860 0.61319 0.16933 1.00000
  O28 O 0.07842 0.14042 0.86571 1.00000
  O29 O 0.88140 0.38681 0.83067 1.00000
  O30 O 0.31445 0.96384 0.98284 1.00000
  O31 O 0.28237 0.45356 0.64769 1.00000
  O32 O 0.19334 0.58502 0.62895 1.00000
  O33 O 0.63075 0.65142 0.48365 1.00000
  O34 O 0.41498 0.80666 0.87105 1.00000
  O35 O 0.61319 0.11860 0.66933 1.00000
  O36 O 0.96384 0.31445 0.48284 1.00000
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