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CdAsP

Alexandria ALEX

Alex-ID: agm003199057 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
CdAsP
Alex-ID
agm003199057
Elements
3
Sites
6
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
147.12
ų
Cell a
6.0953
Å
Cell b
6.0953
Å
Cell c
6.0953
Å
α angle
135.24
°
β angle
101.65
°
γ angle
95.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAsP
Cd
2.00 · 33.3%
As
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-22.3879
eV
Raw total energy
-22.3879
eV

Electronic Structure

Indirect band gap
0.4331
eV
Direct band gap
1.0761
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6820_spg1

Decomposition

CdAs2 CdP2

Computed at

2021-12-03 04:21:23.872295

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: agm003199057).

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 agm003199057
data_agm003199057
_cell_length_a     6.09531
_cell_length_b     6.09531
_cell_length_c     6.09531
_cell_angle_alpha  135.24161
_cell_angle_beta   101.65214
_cell_angle_gamma  95.04559
_cell_volume       147.11607
_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 0.25000 0.38594 0.13594 1.00000
  Cd2 Cd 0.75000 0.11406 0.36406 1.00000
  As1 As 0.94194 0.75000 0.69194 1.00000
  As2 As 0.55806 0.25000 0.80806 1.00000
  P1 P 0.57810 0.82810 0.75000 1.00000
  P2 P 0.92190 0.67190 0.25000 1.00000
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