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Cd6As2PI3

Alexandria ALEX

Alex-ID: agm004635005 · Space group: C2/m (#12)

Basic Information

Formula
Cd6As2PI3
Alex-ID
agm004635005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.27
ų
Cell a
7.2736
Å
Cell b
7.2736
Å
Cell c
7.5441
Å
α angle
99.31
°
β angle
99.31
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6As2PI3
Cd
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-26.8033
eV
Raw total energy
-26.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.1811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cd2AsI Cd2PI

Computed at

2022-06-28 19:53:38.235858

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: agm004635005).

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 agm004635005
data_agm004635005
_cell_length_a     7.27365
_cell_length_b     7.27365
_cell_length_c     7.54409
_cell_angle_alpha  99.30990
_cell_angle_beta   99.30990
_cell_angle_gamma  119.94754
_cell_volume       327.26539
_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 0.93760 0.61319 0.81337 1.00000
  Cd2 Cd 0.73962 0.73962 0.18900 1.00000
  Cd3 Cd 0.06240 0.38681 0.18663 1.00000
  Cd4 Cd 0.61319 0.93760 0.81337 1.00000
  Cd5 Cd 0.26038 0.26038 0.81100 1.00000
  Cd6 Cd 0.38681 0.06240 0.18663 1.00000
  As1 As 0.33356 0.66644 0.00000 1.00000
  As2 As 0.66644 0.33356 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16536 0.83464 0.50000 1.00000
  I2 I 0.83464 0.16536 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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