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Cd3As2

Alexandria ALEX

Alex-ID: agm005289396 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula
Cd3As2
Alex-ID
agm005289396
Elements
2
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
2,148.17
ų
Cell a
15.9043
Å
Cell b
15.9043
Å
Cell c
15.9043
Å
α angle
132.46
°
β angle
132.46
°
γ angle
69.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3As2
As
32.00 · 40.0%
Cd
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-196.2039
eV
Raw total energy
-196.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3466
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B3_56_spg142

Decomposition

Cd3As2

Computed at

2023-04-27 17:21:21.403526

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: agm005289396).

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 agm005289396
data_agm005289396
_cell_length_a     15.90434
_cell_length_b     15.90434
_cell_length_c     15.90434
_cell_angle_alpha  132.45748
_cell_angle_beta   132.45748
_cell_angle_gamma  69.50744
_cell_volume       2148.16945
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  As4 As 0.75000 0.25000 0.50000 1.00000
  As5 As 0.25000 0.25000 0.00000 1.00000
  As6 As 0.75000 0.75000 0.00000 1.00000
  As7 As 0.50000 0.00000 0.50000 1.00000
  As8 As 0.00000 0.50000 0.50000 1.00000
  As9 As 0.37500 0.12500 0.75000 1.00000
  As10 As 0.87500 0.12500 0.25000 1.00000
  As11 As 0.37500 0.12500 0.25000 1.00000
  As12 As 0.87500 0.62500 0.25000 1.00000
  As13 As 0.87500 0.62500 0.75000 1.00000
  As14 As 0.37500 0.62500 0.25000 1.00000
  As15 As 0.37500 0.62500 0.75000 1.00000
  As16 As 0.87500 0.12500 0.75000 1.00000
  As17 As 0.09469 0.87500 0.71969 1.00000
  As18 As 0.59469 0.87500 0.21969 1.00000
  As19 As 0.12500 0.84469 0.21969 1.00000
  As20 As 0.62500 0.40531 0.28031 1.00000
  As21 As 0.65531 0.37500 0.78031 1.00000
  As22 As 0.15531 0.37500 0.28031 1.00000
  As23 As 0.12500 0.34469 0.71969 1.00000
  As24 As 0.62500 0.90531 0.78031 1.00000
  As25 As 0.51838 0.51838 0.53675 1.00000
  As26 As 0.01838 0.48162 0.00000 1.00000
  As27 As 0.76838 0.26838 0.03675 1.00000
  As28 As 0.26838 0.23162 0.50000 1.00000
  As29 As 0.23162 0.73162 0.96325 1.00000
  As30 As 0.73162 0.76838 0.50000 1.00000
  As31 As 0.98162 0.98162 0.46325 1.00000
  As32 As 0.48162 0.01838 0.00000 1.00000
  Cd1 Cd 0.43769 0.46739 0.28890 1.00000
  Cd2 Cd 0.93769 0.64879 0.97030 1.00000
  Cd3 Cd 0.71739 0.18769 0.78890 1.00000
  Cd4 Cd 0.21739 0.42849 0.52970 1.00000
  Cd5 Cd 0.31231 0.78261 0.21110 1.00000
  Cd6 Cd 0.81231 0.60121 0.52970 1.00000
  Cd7 Cd 0.03261 0.06231 0.71110 1.00000
  Cd8 Cd 0.53261 0.82151 0.97030 1.00000
  Cd9 Cd 0.67849 0.96739 0.02970 1.00000
  Cd10 Cd 0.17849 0.14879 0.71110 1.00000
  Cd11 Cd 0.89879 0.68769 0.47030 1.00000
  Cd12 Cd 0.39879 0.92849 0.21110 1.00000
  Cd13 Cd 0.07151 0.28261 0.47030 1.00000
  Cd14 Cd 0.57151 0.10121 0.78890 1.00000
  Cd15 Cd 0.85121 0.56231 0.02970 1.00000
  Cd16 Cd 0.35121 0.32151 0.28890 1.00000
  Cd17 Cd 0.69632 0.42689 0.50934 1.00000
  Cd18 Cd 0.19632 0.68697 0.26942 1.00000
  Cd19 Cd 0.67689 0.44632 0.00934 1.00000
  Cd20 Cd 0.17689 0.16755 0.23058 1.00000
  Cd21 Cd 0.05368 0.82311 0.99066 1.00000
  Cd22 Cd 0.55368 0.56303 0.23058 1.00000
  Cd23 Cd 0.07311 0.80368 0.49066 1.00000
  Cd24 Cd 0.57311 0.08245 0.26942 1.00000
  Cd25 Cd 0.41755 0.92689 0.73058 1.00000
  Cd26 Cd 0.91755 0.18697 0.49066 1.00000
  Cd27 Cd 0.93697 0.94632 0.76942 1.00000
  Cd28 Cd 0.43697 0.66755 0.99066 1.00000
  Cd29 Cd 0.33245 0.32311 0.76942 1.00000
  Cd30 Cd 0.83245 0.06303 0.00934 1.00000
  Cd31 Cd 0.81303 0.30368 0.73058 1.00000
  Cd32 Cd 0.31303 0.58245 0.50934 1.00000
  Cd33 Cd 0.45859 0.21290 0.02257 1.00000
  Cd34 Cd 0.95859 0.93602 0.24570 1.00000
  Cd35 Cd 0.46290 0.20859 0.52257 1.00000
  Cd36 Cd 0.96290 0.44033 0.25430 1.00000
  Cd37 Cd 0.29141 0.03710 0.47743 1.00000
  Cd38 Cd 0.79141 0.31398 0.25430 1.00000
  Cd39 Cd 0.28710 0.04141 0.97743 1.00000
  Cd40 Cd 0.78710 0.80967 0.24570 1.00000
  Cd41 Cd 0.69033 0.71290 0.75430 1.00000
  Cd42 Cd 0.19033 0.43602 0.97743 1.00000
  Cd43 Cd 0.18602 0.70859 0.74570 1.00000
  Cd44 Cd 0.68602 0.94033 0.47743 1.00000
  Cd45 Cd 0.05967 0.53710 0.74570 1.00000
  Cd46 Cd 0.55967 0.81398 0.52257 1.00000
  Cd47 Cd 0.56398 0.54141 0.75430 1.00000
  Cd48 Cd 0.06398 0.30967 0.02257 1.00000
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