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Cd(In2As)4

Alexandria ALEX

Alex-ID: agm098061925 · Space group: P1 (#1)

Basic Information

Formula
Cd(In2As)4
Alex-ID
agm098061925
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
349.75
ų
Cell a
5.5425
Å
Cell b
8.6241
Å
Cell c
8.6357
Å
α angle
121.97
°
β angle
87.64
°
γ angle
92.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(In2As)4
Cd
1.00 · 7.7%
In
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-41.7438
eV
Raw total energy
-41.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1663
eV
DOS at Fermi level
3.2422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_62_spg139

Decomposition

Cd4In3 CdIn6 InAs

Computed at

2025-06-02 10:16:26

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: agm098061925).

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 agm098061925
data_agm098061925
_cell_length_a     5.54248
_cell_length_b     8.62411
_cell_length_c     8.63568
_cell_angle_alpha  121.97423
_cell_angle_beta   87.63896
_cell_angle_gamma  92.46371
_cell_volume       349.74658
_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 0.42660 0.97047 0.02155 1.00000
  In1 In 0.74554 0.64919 0.82326 1.00000
  In2 In 0.70001 0.17926 0.82261 1.00000
  In3 In 0.73557 0.65850 0.34007 1.00000
  In4 In 0.74076 0.17675 0.34939 1.00000
  In5 In 0.28565 0.84365 0.63915 1.00000
  In6 In 0.31296 0.33598 0.66410 1.00000
  In7 In 0.32090 0.78952 0.21534 1.00000
  In8 In 0.28670 0.35838 0.15690 1.00000
  As1 As 0.94826 0.01775 0.98459 1.00000
  As2 As 0.99430 0.50474 0.99269 1.00000
  As3 As 0.99080 0.00948 0.49656 1.00000
  As4 As 0.01195 0.50631 0.49380 1.00000
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