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Ca3As2

Alexandria ALEX

Alex-ID: agm069861382 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ca3As2
Alex-ID
agm069861382
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
546.66
ų
Cell a
4.3401
Å
Cell b
7.6992
Å
Cell c
16.3598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3As2
Ca
12.00 · 60.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1675
eV/atom
Corrected total energy
-84.5712
eV
Raw total energy
-84.5712
eV

Electronic Structure

Indirect band gap
1.0513
eV
Direct band gap
1.1468
eV
DOS at Fermi level
-0.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_175_spg62

Decomposition

Ca3As2

Computed at

2024-10-26 11:37:46.228559

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: agm069861382).

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 agm069861382
data_agm069861382
_cell_length_a     4.34007
_cell_length_b     7.69920
_cell_length_c     16.35980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.66398
_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 0.25000 0.86509 0.56288 1.00000
  Ca2 Ca 0.75000 0.35676 0.21845 1.00000
  Ca3 Ca 0.75000 0.98130 0.89432 1.00000
  Ca4 Ca 0.75000 0.48130 0.60568 1.00000
  Ca5 Ca 0.75000 0.13491 0.43712 1.00000
  Ca6 Ca 0.25000 0.51870 0.39432 1.00000
  Ca7 Ca 0.25000 0.36509 0.93712 1.00000
  Ca8 Ca 0.75000 0.85676 0.28155 1.00000
  Ca9 Ca 0.25000 0.14324 0.71845 1.00000
  Ca10 Ca 0.25000 0.64324 0.78155 1.00000
  Ca11 Ca 0.75000 0.63491 0.06288 1.00000
  Ca12 Ca 0.25000 0.01870 0.10568 1.00000
  As1 As 0.75000 0.34562 0.80119 1.00000
  As2 As 0.25000 0.65438 0.19881 1.00000
  As3 As 0.75000 0.84562 0.69881 1.00000
  As4 As 0.25000 0.15438 0.30119 1.00000
  As5 As 0.25000 0.76680 0.95471 1.00000
  As6 As 0.25000 0.26680 0.54529 1.00000
  As7 As 0.75000 0.73320 0.45471 1.00000
  As8 As 0.75000 0.23320 0.04529 1.00000
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