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Na4Cd5Ge2

Alexandria ALEX

Alex-ID: agm005657193 · Space group: P2/m (#10)

Basic Information

Formula
Na4Cd5Ge2
Alex-ID
agm005657193
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
286.19
ų
Cell a
4.5584
Å
Cell b
7.2436
Å
Cell c
8.7295
Å
α angle
96.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cd5Ge2
Na
4.00 · 36.4%
Cd
5.00 · 45.5%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.0500
eV/atom
Corrected total energy
-19.6785
eV
Raw total energy
-19.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
3.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_105_spg10

Decomposition

NaCd2 Ge NaGe

Computed at

2023-06-22 04:06:28.135664

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: agm005657193).

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 agm005657193
data_agm005657193
_cell_length_a     4.55842
_cell_length_b     7.24358
_cell_length_c     8.72949
_cell_angle_alpha  96.84749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.18558
_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 0.50000 0.76922 0.57338 1.00000
  Na2 Na 0.50000 0.19961 0.86011 1.00000
  Na3 Na 0.50000 0.23078 0.42662 1.00000
  Na4 Na 0.50000 0.80039 0.13989 1.00000
  Cd1 Cd 0.00000 0.54368 0.33896 1.00000
  Cd2 Cd 0.00000 0.15523 0.13791 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.84477 0.86209 1.00000
  Cd5 Cd 0.00000 0.45632 0.66104 1.00000
  Ge1 Ge 0.00000 0.07018 0.63374 1.00000
  Ge2 Ge 0.00000 0.92982 0.36626 1.00000
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