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Cd(SbAs2)4

Alexandria ALEX

Alex-ID: agm097977059 · Space group: P1 (#1)

Basic Information

Formula
Cd(SbAs2)4
Alex-ID
agm097977059
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.40
ų
Cell a
5.0954
Å
Cell b
10.2804
Å
Cell c
11.2414
Å
α angle
138.58
°
β angle
81.82
°
γ angle
99.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SbAs2)4
Cd
1.00 · 7.7%
Sb
4.00 · 30.8%
As
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.0795
eV/atom
Corrected total energy
-53.5764
eV
Raw total energy
-53.5764
eV

Electronic Structure

Indirect band gap
0.2993
eV
Direct band gap
0.5539
eV
DOS at Fermi level
0.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1381_spg1

Decomposition

SbAs As CdAs2

Computed at

2025-06-02 10:11:43

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: agm097977059).

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 agm097977059
data_agm097977059
_cell_length_a     5.09538
_cell_length_b     10.28036
_cell_length_c     11.24135
_cell_angle_alpha  138.57908
_cell_angle_beta   81.82096
_cell_angle_gamma  99.12430
_cell_volume       384.39860
_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
  Cd1 Cd 0.40809 0.88141 0.84942 1.00000
  Sb1 Sb 0.94274 0.02155 0.12022 1.00000
  Sb2 Sb 0.10954 0.91206 0.43664 1.00000
  Sb3 Sb 0.94538 0.52955 0.99264 1.00000
  Sb4 Sb 0.06981 0.60463 0.54336 1.00000
  As1 As 0.28574 0.27976 0.39194 1.00000
  As2 As 0.38957 0.16849 0.74196 1.00000
  As3 As 0.37015 0.63026 0.34430 1.00000
  As4 As 0.38641 0.64699 0.91169 1.00000
  As5 As 0.60223 0.23794 0.17645 1.00000
  As6 As 0.66916 0.35467 0.70257 1.00000
  As7 As 0.64504 0.83972 0.18780 1.00000
  As8 As 0.67615 0.89298 0.60100 1.00000
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