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Ca2As3

Alexandria ALEX

Alex-ID: agm005407496 · Space group: R-3m (#166)

Basic Information

Formula
Ca2As3
Alex-ID
agm005407496
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.27
ų
Cell a
8.4267
Å
Cell b
8.4267
Å
Cell c
8.4267
Å
α angle
29.97
°
β angle
29.97
°
γ angle
29.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2As3
Ca
2.00 · 40.0%
As
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.7092
eV/atom
Corrected total energy
-21.4989
eV
Raw total energy
-21.4989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Ca2As3

Computed at

2023-03-20 07:42:05.898824

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: agm005407496).

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 agm005407496
data_agm005407496
_cell_length_a     8.42667
_cell_length_b     8.42667
_cell_length_c     8.42667
_cell_angle_alpha  29.97067
_cell_angle_beta   29.97067
_cell_angle_gamma  29.97067
_cell_volume       132.26509
_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 0.39680 0.39680 0.39680 1.00000
  Ca2 Ca 0.60320 0.60320 0.60320 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.82087 0.82087 0.82087 1.00000
  As3 As 0.17913 0.17913 0.17913 1.00000
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