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NaCdGeHO4

Alexandria ALEX

Alex-ID: agm006335091 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
NaCdGeHO4
Alex-ID
agm006335091
Elements
5
Sites
32
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
455.94
ų
Cell a
5.5503
Å
Cell b
8.1543
Å
Cell c
10.0740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdGeHO4
Na
4.00 · 12.5%
Cd
4.00 · 12.5%
Ge
4.00 · 12.5%
H
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.8251
eV/atom
Corrected total energy
-178.1347
eV
Raw total energy
-166.8981
eV

Electronic Structure

Indirect band gap
2.2749
eV
Direct band gap
2.2749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_14_spg19

Decomposition

Na4Cd2Ge3O10 Cd2GeO4 H2O

Computed at

2024-09-26 08:59:03.830974

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: agm006335091).

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 agm006335091
data_agm006335091
_cell_length_a     5.55031
_cell_length_b     8.15430
_cell_length_c     10.07403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.93878
_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 0.52224 0.19871 0.84563 1.00000
  Na2 Na 0.02224 0.30129 0.15437 1.00000
  Na3 Na 0.47776 0.69871 0.65437 1.00000
  Na4 Na 0.97776 0.80129 0.34563 1.00000
  Cd1 Cd 0.96579 0.90447 0.99168 1.00000
  Cd2 Cd 0.46579 0.59553 0.00832 1.00000
  Cd3 Cd 0.03421 0.40447 0.50832 1.00000
  Cd4 Cd 0.53421 0.09553 0.49168 1.00000
  Ge1 Ge 0.02731 0.00804 0.65942 1.00000
  Ge2 Ge 0.52731 0.49196 0.34058 1.00000
  Ge3 Ge 0.97269 0.50804 0.84058 1.00000
  Ge4 Ge 0.47269 0.99196 0.15942 1.00000
  H1 H 0.47460 0.78112 0.36665 1.00000
  H2 H 0.97460 0.71888 0.63335 1.00000
  H3 H 0.52540 0.28112 0.13335 1.00000
  H4 H 0.02540 0.21888 0.86665 1.00000
  O1 O 0.34420 0.99356 0.66544 1.00000
  O2 O 0.84420 0.50644 0.33456 1.00000
  O3 O 0.65580 0.49356 0.83456 1.00000
  O4 O 0.15580 0.00644 0.16544 1.00000
  O5 O 0.90733 0.06010 0.81708 1.00000
  O6 O 0.40733 0.43990 0.18292 1.00000
  O7 O 0.09267 0.56010 0.68292 1.00000
  O8 O 0.59267 0.93990 0.31708 1.00000
  O9 O 0.08239 0.65098 0.95814 1.00000
  O10 O 0.58239 0.84902 0.04186 1.00000
  O11 O 0.91761 0.15098 0.54186 1.00000
  O12 O 0.41761 0.34902 0.45814 1.00000
  O13 O 0.10966 0.32156 0.90453 1.00000
  O14 O 0.60966 0.17844 0.09547 1.00000
  O15 O 0.89034 0.82156 0.59547 1.00000
  O16 O 0.39034 0.67844 0.40453 1.00000
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