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Ca3AsO5

Alexandria ALEX

Alex-ID: agm003565982 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca3AsO5
Alex-ID
agm003565982
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
248.44
ų
Cell a
6.5908
Å
Cell b
6.5908
Å
Cell c
7.3777
Å
α angle
116.53
°
β angle
116.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3AsO5
Ca
6.00 · 33.3%
As
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
-2.5902
eV/atom
Corrected total energy
-117.5173
eV
Raw total energy
-110.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
4.6307
Total magnetisation
1.6440
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Ca3(AsO4)2 As CaO

Computed at

2022-03-25 03:07:05.482729

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: agm003565982).

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 agm003565982
data_agm003565982
_cell_length_a     6.59080
_cell_length_b     6.59080
_cell_length_c     7.37766
_cell_angle_alpha  116.53042
_cell_angle_beta   116.53042
_cell_angle_gamma  90.00000
_cell_volume       248.43894
_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 0.68275 0.18275 1.00000 1.00000
  Ca2 Ca 0.31725 0.81725 0.00000 1.00000
  Ca3 Ca 0.81725 0.68275 1.00000 1.00000
  Ca4 Ca 0.18275 0.31725 0.00000 1.00000
  Ca5 Ca 0.25000 0.25000 0.50000 1.00000
  Ca6 Ca 0.75000 0.75000 0.50000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  O1 O 0.00418 0.50418 0.70647 1.00000
  O2 O 0.70229 0.20229 0.70647 1.00000
  O3 O 0.20229 0.00418 0.70647 1.00000
  O4 O 0.50418 0.70229 0.70647 1.00000
  O5 O 0.99582 0.49582 0.29353 1.00000
  O6 O 0.29771 0.79771 0.29353 1.00000
  O7 O 0.79771 0.99582 0.29353 1.00000
  O8 O 0.49582 0.29771 0.29353 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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