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Ca3As4

Alexandria ALEX

Alex-ID: agm007948174 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca3As4
Alex-ID
agm007948174
Elements
2
Sites
14
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
336.29
ų
Cell a
5.8621
Å
Cell b
5.8621
Å
Cell c
14.9262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3As4
Ca
6.00 · 42.9%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.8746
eV/atom
Corrected total energy
-61.4530
eV
Raw total energy
-61.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
2.8027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_413_spg12

Decomposition

Ca2As3 CaAs

Computed at

2024-04-21 09:58:53.378841

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: agm007948174).

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 agm007948174
data_agm007948174
_cell_length_a     5.86209
_cell_length_b     5.86209
_cell_length_c     14.92618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.03300
_cell_volume       336.28634
_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 0.81105 0.18895 0.90167 1.00000
  Ca2 Ca 0.14819 0.85181 0.09756 1.00000
  Ca3 Ca 0.85181 0.14819 0.59756 1.00000
  Ca4 Ca 0.18895 0.81105 0.40167 1.00000
  Ca5 Ca 0.56485 0.43515 0.74611 1.00000
  Ca6 Ca 0.43515 0.56485 0.24611 1.00000
  As1 As 0.29233 0.70767 0.74283 1.00000
  As2 As 0.70767 0.29233 0.24283 1.00000
  As3 As 0.09016 0.90984 0.90183 1.00000
  As4 As 0.47825 0.52175 0.99664 1.00000
  As5 As 0.14350 0.85650 0.61094 1.00000
  As6 As 0.85650 0.14350 0.11094 1.00000
  As7 As 0.52175 0.47825 0.49664 1.00000
  As8 As 0.90984 0.09016 0.40183 1.00000
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