CaVCd(AsO4)2

Alexandria ALEX

Alex-ID: agm010933462 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaVCd(AsO4)2

Alex-ID

agm010933462

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

378.50

Å³

Cell a

5.8309

Cell b

7.9025

Cell c

9.4182

α angle

107.90

β angle

107.60

γ angle

98.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaVCd(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0756

eV/atom

Formation energy

-2.1070

eV/atom

Corrected total energy

-176.7990

Raw total energy

-162.1984

Electronic Structure

Indirect band gap

0.2876

Direct band gap

0.3041

DOS at Fermi level

2.5347

Total magnetisation

6.0006

μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

CaCd2(AsO4)2 Ca3(AsO4)2 V3O5 As2O3

Computed at

2025-02-21 19:50:28

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: agm010933462).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010933462
data_agm010933462
_cell_length_a     5.83086
_cell_length_b     7.90255
_cell_length_c     9.41822
_cell_angle_alpha  107.90434
_cell_angle_beta   107.59902
_cell_angle_gamma  98.98423
_cell_volume       378.49599
_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 0.77484 0.19639 0.05085 1.00000
  Ca2 Ca 0.22516 0.80361 0.94915 1.00000
  V1 V 0.91479 0.69584 0.55255 1.00000
  V2 V 0.08521 0.30416 0.44745 1.00000
  Cd1 Cd 0.68781 0.30576 0.70133 1.00000
  Cd2 Cd 0.31219 0.69424 0.29867 1.00000
  As1 As 0.84954 0.83036 0.21647 1.00000
  As2 As 0.15046 0.16964 0.78353 1.00000
  As3 As 0.45319 0.27574 0.29841 1.00000
  As4 As 0.54681 0.72426 0.70159 1.00000
  O1 O 0.00514 0.27653 0.90676 1.00000
  O2 O 0.53112 0.72922 0.14473 1.00000
  O3 O 0.10246 0.94102 0.76032 1.00000
  O4 O 0.77844 0.60511 0.72094 1.00000
  O5 O 0.46888 0.27078 0.85527 1.00000
  O6 O 0.58724 0.79922 0.55306 1.00000
  O7 O 0.41276 0.20078 0.44694 1.00000
  O8 O 0.60157 0.88597 0.88403 1.00000
  O9 O 0.89754 0.05898 0.23968 1.00000
  O10 O 0.39843 0.11403 0.11597 1.00000
  O11 O 0.99486 0.72347 0.09324 1.00000
  O12 O 0.01132 0.80126 0.39097 1.00000
  O13 O 0.98868 0.19874 0.60903 1.00000
  O14 O 0.75630 0.41525 0.36383 1.00000
  O15 O 0.22156 0.39489 0.27906 1.00000
  O16 O 0.24370 0.58475 0.63617 1.00000

Get direct link