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Ca2As

Alexandria ALEX

Alex-ID: agm005456022 · Space group: Immm (#71)

Basic Information

Formula
Ca2As
Alex-ID
agm005456022
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.52
ų
Cell a
7.5874
Å
Cell b
7.5874
Å
Cell c
6.6104
Å
α angle
64.20
°
β angle
64.20
°
γ angle
31.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2As
Ca
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.8526
eV/atom
Corrected total energy
-22.4230
eV
Raw total energy
-22.4230
eV

Electronic Structure

Indirect band gap
0.2506
eV
Direct band gap
0.2753
eV
DOS at Fermi level
0.7820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2766_spg12

Decomposition

Ca5As3 Ca

Computed at

2023-03-19 06:26:29.855476

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: agm005456022).

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 agm005456022
data_agm005456022
_cell_length_a     7.58740
_cell_length_b     7.58740
_cell_length_c     6.61042
_cell_angle_alpha  64.20218
_cell_angle_beta   64.20218
_cell_angle_gamma  31.73783
_cell_volume       178.52252
_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 0.50023 0.50023 0.27646 1.00000
  Ca2 Ca 0.20700 0.20700 0.79280 1.00000
  Ca3 Ca 0.49977 0.49977 0.72354 1.00000
  Ca4 Ca 0.79300 0.79300 0.20720 1.00000
  As1 As 0.85924 0.85924 0.64041 1.00000
  As2 As 0.14076 0.14076 0.35959 1.00000
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