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CaAsO4

Alexandria ALEX

Alex-ID: agm005291216 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaAsO4
Alex-ID
agm005291216
Elements
3
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.45
ų
Cell a
7.0148
Å
Cell b
7.0124
Å
Cell c
7.2594
Å
α angle
77.05
°
β angle
80.06
°
γ angle
85.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAsO4
Ca
4.00 · 16.7%
As
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-2.1631
eV/atom
Corrected total energy
-157.8521
eV
Raw total energy
-146.6154
eV

Electronic Structure

Indirect band gap
0.0203
eV
Direct band gap
0.0764
eV
DOS at Fermi level
7.6556
Total magnetisation
4.1401
μB

Additional Information

Prototype ID

ABC4_327_spg2

Decomposition

Ca5As3O14 Ca(AsO3)2 CaO10

Computed at

2023-05-10 00:32:25.766937

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: agm005291216).

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 agm005291216
data_agm005291216
_cell_length_a     7.01483
_cell_length_b     7.01245
_cell_length_c     7.25938
_cell_angle_alpha  77.05393
_cell_angle_beta   80.05920
_cell_angle_gamma  85.32690
_cell_volume       342.45426
_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 0.57125 0.68074 0.26252 1.00000
  Ca2 Ca 0.42875 0.31926 0.73748 1.00000
  Ca3 Ca 0.15078 0.80879 0.65565 1.00000
  Ca4 Ca 0.84922 0.19121 0.34435 1.00000
  As1 As 0.62395 0.79640 0.71154 1.00000
  As2 As 0.37605 0.20360 0.28846 1.00000
  As3 As 0.07007 0.70823 0.19507 1.00000
  As4 As 0.92993 0.29177 0.80493 1.00000
  O1 O 0.68089 0.67928 0.93427 1.00000
  O2 O 0.31911 0.32072 0.06573 1.00000
  O3 O 0.49793 0.65392 0.61282 1.00000
  O4 O 0.50207 0.34608 0.38718 1.00000
  O5 O 0.83325 0.87234 0.56290 1.00000
  O6 O 0.16675 0.12766 0.43710 1.00000
  O7 O 0.46175 0.98577 0.74924 1.00000
  O8 O 0.53825 0.01423 0.25076 1.00000
  O9 O 0.20815 0.66904 0.98322 1.00000
  O10 O 0.79185 0.33096 0.01678 1.00000
  O11 O 0.89476 0.54156 0.28245 1.00000
  O12 O 0.10524 0.45844 0.71755 1.00000
  O13 O 0.94322 0.93599 0.15003 1.00000
  O14 O 0.05678 0.06401 0.84997 1.00000
  O15 O 0.22743 0.71158 0.34870 1.00000
  O16 O 0.77257 0.28842 0.65130 1.00000
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