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CaAs

Alexandria ALEX

Alex-ID: agm005495152 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaAs
Alex-ID
agm005495152
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
232.77
ų
Cell a
4.9589
Å
Cell b
4.9589
Å
Cell c
10.9303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAs
Ca
4.00 · 50.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7204
eV/atom
Formation energy
-0.3747
eV/atom
Corrected total energy
-29.6042
eV
Raw total energy
-29.6042
eV

Electronic Structure

Indirect band gap
0.6491
eV
Direct band gap
0.9883
eV
DOS at Fermi level
-0.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

CaAs

Computed at

2023-03-20 09:12:11.290032

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: agm005495152).

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 agm005495152
data_agm005495152
_cell_length_a     4.95887
_cell_length_b     4.95887
_cell_length_c     10.93028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.77027
_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 0.00000 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.75000 1.00000
  Ca3 Ca 0.33333 0.66667 0.75000 1.00000
  Ca4 Ca 0.66667 0.33333 0.25000 1.00000
  As1 As 0.33333 0.66667 0.13288 1.00000
  As2 As 0.66667 0.33333 0.63288 1.00000
  As3 As 0.66667 0.33333 0.86712 1.00000
  As4 As 0.33333 0.66667 0.36712 1.00000
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