Navigation

HEAS Data Platform · Materials Science Database

CaBeAsO4

Alexandria ALEX

Alex-ID: agm005056239 · Space group: Cmcm (#63)

Basic Information

Formula
CaBeAsO4
Alex-ID
agm005056239
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.65
ų
Cell a
5.3403
Å
Cell b
5.3403
Å
Cell c
6.3199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeAsO4
Ca
2.00 · 14.3%
Be
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2805
eV/atom
Formation energy
-2.4132
eV/atom
Corrected total energy
-94.2067
eV
Raw total energy
-88.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.2796
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

Ca3(AsO4)2 BeO As2O3 As

Computed at

2022-07-15 08:12:38.677788

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: agm005056239).

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 agm005056239
data_agm005056239
_cell_length_a     5.34027
_cell_length_b     5.34027
_cell_length_c     6.31991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53933
_cell_volume       167.64756
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.12872 0.87128 0.25000 1.00000
  Be2 Be 0.87128 0.12872 0.75000 1.00000
  As1 As 0.84367 0.15633 0.25000 1.00000
  As2 As 0.15633 0.84367 0.75000 1.00000
  O1 O 0.21193 0.20162 0.75000 1.00000
  O2 O 0.79838 0.78807 0.75000 1.00000
  O3 O 0.76823 0.23177 0.96427 1.00000
  O4 O 0.76823 0.23177 0.53573 1.00000
  O5 O 0.23177 0.76823 0.03573 1.00000
  O6 O 0.23177 0.76823 0.46427 1.00000
  O7 O 0.78807 0.79838 0.25000 1.00000
  O8 O 0.20162 0.21193 0.25000 1.00000
Get direct link