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CaAs2

Alexandria ALEX

Alex-ID: agm005541972 · Space group: C2/c (#15)

Basic Information

Formula
CaAs2
Alex-ID
agm005541972
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
158.87
ų
Cell a
4.4427
Å
Cell b
4.9849
Å
Cell c
8.3165
Å
α angle
82.37
°
β angle
74.51
°
γ angle
63.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAs2
Ca
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.4998
eV/atom
Corrected total energy
-25.6008
eV
Raw total energy
-25.6008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
2.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_345_spg15

Decomposition

Ca2As3 CaAs3

Computed at

2023-05-28 10:13:17.550899

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: agm005541972).

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 agm005541972
data_agm005541972
_cell_length_a     4.44272
_cell_length_b     4.98490
_cell_length_c     8.31650
_cell_angle_alpha  82.37153
_cell_angle_beta   74.50804
_cell_angle_gamma  63.53714
_cell_volume       158.87282
_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
  Ca1 Ca 0.11865 0.75000 0.25000 1.00000
  Ca2 Ca 0.88135 0.25000 0.75000 1.00000
  As1 As 0.75725 0.74827 0.97661 1.00000
  As2 As 0.48213 0.75173 0.52339 1.00000
  As3 As 0.51787 0.24827 0.47661 1.00000
  As4 As 0.24275 0.25173 0.02339 1.00000
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