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NaSr2CrCd2(GeO3)6

Alexandria ALEX

Alex-ID: agm010341126 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaSr2CrCd2(GeO3)6
Alex-ID
agm010341126
Elements
6
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
811.16
ų
Cell a
15.2418
Å
Cell b
15.2418
Å
Cell c
5.6293
Å
α angle
84.86
°
β angle
95.14
°
γ angle
40.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2CrCd2(GeO3)6
Na
2.00 · 3.3%
Sr
4.00 · 6.7%
Cr
2.00 · 3.3%
Cd
4.00 · 6.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-402.6742
eV
Raw total energy
-373.3658
eV

Electronic Structure

Indirect band gap
2.4035
eV
Direct band gap
2.4272
eV
DOS at Fermi level
0.0000
Total magnetisation
-5.8463
μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

Cr2Cd3(GeO4)3 Cd2GeO4 Na4Ge9O20 SrGeO3

Computed at

2025-01-01 21:34:09

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: agm010341126).

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 agm010341126
data_agm010341126
_cell_length_a     15.24184
_cell_length_b     15.24184
_cell_length_c     5.62928
_cell_angle_alpha  84.85505
_cell_angle_beta   95.14495
_cell_angle_gamma  39.99756
_cell_volume       811.15879
_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 0.23315 0.23315 0.75000 1.00000
  Na2 Na 0.76685 0.76685 0.25000 1.00000
  Sr1 Sr 0.89390 0.89390 0.75000 1.00000
  Sr2 Sr 0.56645 0.56645 0.75000 1.00000
  Sr3 Sr 0.43355 0.43355 0.25000 1.00000
  Sr4 Sr 0.10610 0.10610 0.25000 1.00000
  Cr1 Cr 0.70216 0.70216 0.75000 1.00000
  Cr2 Cr 0.29784 0.29784 0.25000 1.00000
  Cd1 Cd 0.35936 0.35936 0.75000 1.00000
  Cd2 Cd 0.03453 0.03453 0.75000 1.00000
  Cd3 Cd 0.96547 0.96547 0.25000 1.00000
  Cd4 Cd 0.64064 0.64064 0.25000 1.00000
  Ge1 Ge 0.68149 0.25425 0.77810 1.00000
  Ge2 Ge 0.25425 0.68149 0.72190 1.00000
  Ge3 Ge 0.35970 0.92555 0.77391 1.00000
  Ge4 Ge 0.07445 0.64030 0.27391 1.00000
  Ge5 Ge 0.92555 0.35970 0.72609 1.00000
  Ge6 Ge 0.00966 0.58356 0.78200 1.00000
  Ge7 Ge 0.64030 0.07445 0.22609 1.00000
  Ge8 Ge 0.74575 0.31851 0.27810 1.00000
  Ge9 Ge 0.58356 0.00966 0.71800 1.00000
  Ge10 Ge 0.31851 0.74575 0.22190 1.00000
  Ge11 Ge 0.41644 0.99034 0.28200 1.00000
  Ge12 Ge 0.99034 0.41644 0.21800 1.00000
  O1 O 0.34803 0.63604 0.48312 1.00000
  O2 O 0.55324 0.27780 0.67388 1.00000
  O3 O 0.85476 0.08198 0.84788 1.00000
  O4 O 0.00588 0.31777 0.47007 1.00000
  O5 O 0.08198 0.85476 0.65212 1.00000
  O6 O 0.24015 0.93605 0.67880 1.00000
  O7 O 0.68223 0.99412 0.97007 1.00000
  O8 O 0.27780 0.55324 0.82612 1.00000
  O9 O 0.53856 0.75427 0.83786 1.00000
  O10 O 0.06395 0.75985 0.17880 1.00000
  O11 O 0.63604 0.34803 0.01688 1.00000
  O12 O 0.68261 0.95805 0.48798 1.00000
  O13 O 0.24573 0.46144 0.33786 1.00000
  O14 O 0.75427 0.53856 0.66214 1.00000
  O15 O 0.87656 0.61423 0.66289 1.00000
  O16 O 0.36396 0.65197 0.98312 1.00000
  O17 O 0.93605 0.24015 0.82120 1.00000
  O18 O 0.46144 0.24573 0.16214 1.00000
  O19 O 0.18556 0.40994 0.88997 1.00000
  O20 O 0.72220 0.44676 0.17388 1.00000
  O21 O 0.31777 0.00588 0.02993 1.00000
  O22 O 0.75985 0.06395 0.32120 1.00000
  O23 O 0.91802 0.14524 0.34788 1.00000
  O24 O 0.40994 0.18556 0.61003 1.00000
  O25 O 0.99412 0.68223 0.52993 1.00000
  O26 O 0.04195 0.31739 0.98798 1.00000
  O27 O 0.61423 0.87656 0.83711 1.00000
  O28 O 0.14524 0.91802 0.15212 1.00000
  O29 O 0.38577 0.12344 0.16289 1.00000
  O30 O 0.95805 0.68261 0.01202 1.00000
  O31 O 0.44676 0.72220 0.32612 1.00000
  O32 O 0.59006 0.81444 0.38997 1.00000
  O33 O 0.65197 0.36396 0.51688 1.00000
  O34 O 0.81444 0.59006 0.11003 1.00000
  O35 O 0.12344 0.38577 0.33711 1.00000
  O36 O 0.31739 0.04195 0.51202 1.00000
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