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Na(Cd2As)4

Alexandria ALEX

Alex-ID: agm097694489 · Space group: P1 (#1)

Basic Information

Formula
Na(Cd2As)4
Alex-ID
agm097694489
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.49
ų
Cell a
4.5409
Å
Cell b
8.9924
Å
Cell c
9.2644
Å
α angle
74.38
°
β angle
98.31
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd2As)4
Na
1.00 · 7.7%
Cd
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.0252
eV/atom
Corrected total energy
-27.6326
eV
Raw total energy
-27.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2220_spg1

Decomposition

Cd3As2 NaCdAs Cd

Computed at

2025-06-17 01:11:40

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: agm097694489).

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 agm097694489
data_agm097694489
_cell_length_a     4.54087
_cell_length_b     8.99242
_cell_length_c     9.26444
_cell_angle_alpha  74.38210
_cell_angle_beta   98.31119
_cell_angle_gamma  75.49933
_cell_volume       343.49082
_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 0.71325 0.86537 0.09533 1.00000
  Cd1 Cd 0.24853 0.94879 0.33342 1.00000
  Cd2 Cd 0.30791 0.58525 0.04168 1.00000
  Cd3 Cd 0.86882 0.70446 0.58287 1.00000
  Cd4 Cd 0.68333 0.37256 0.85614 1.00000
  Cd5 Cd 0.42881 0.60908 0.35074 1.00000
  Cd6 Cd 0.78841 0.30692 0.28846 1.00000
  Cd7 Cd 0.28754 0.23236 0.10736 1.00000
  Cd8 Cd 0.35376 0.98063 0.69820 1.00000
  As1 As 0.22768 0.25444 0.77579 1.00000
  As2 As 0.72085 0.67188 0.86742 1.00000
  As3 As 0.07313 0.44376 0.49613 1.00000
  As4 As 0.79797 0.02449 0.50646 1.00000
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