CrCd7(SiO4)4

Alexandria ALEX

Alex-ID: agm008984147 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CrCd7(SiO4)4

Alex-ID

agm008984147

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

377.44

Å³

Cell a

5.0926

Cell b

6.6109

Cell c

11.2187

α angle

90.03

β angle

91.04

γ angle

91.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CrCd7(SiO4)4

1.00 · 3.6%

7.00 · 25.0%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0251

eV/atom

Formation energy

-2.2643

eV/atom

Corrected total energy

-180.5109

Raw total energy

-167.2613

Electronic Structure

Indirect band gap

0.1245

Direct band gap

0.1577

DOS at Fermi level

3.3218

Total magnetisation

3.9794

μB

Additional Information

Prototype ID

AB4C7D16_5_spg2

Decomposition

CdSiO3 Cd2SiO4 Cr2CdO4 Cd

Computed at

2024-11-10 20:21:00.216610

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: agm008984147).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008984147
data_agm008984147
_cell_length_a     5.09263
_cell_length_b     6.61088
_cell_length_c     11.21870
_cell_angle_alpha  90.02940
_cell_angle_beta   91.03846
_cell_angle_gamma  91.82632
_cell_volume       377.44309
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.98182 0.24920 0.71524 1.00000
  Cd3 Cd 0.01818 0.75080 0.28476 1.00000
  Cd4 Cd 0.00000 0.50000 0.00000 1.00000
  Cd5 Cd 0.50000 0.00000 0.50000 1.00000
  Cd6 Cd 0.52699 0.24763 0.22111 1.00000
  Cd7 Cd 0.47301 0.75237 0.77889 1.00000
  Si1 Si 0.91457 0.74144 0.59443 1.00000
  Si2 Si 0.42554 0.25197 0.90162 1.00000
  Si3 Si 0.57446 0.74803 0.09838 1.00000
  Si4 Si 0.08543 0.25856 0.40557 1.00000
  O1 O 0.74795 0.25222 0.90048 1.00000
  O2 O 0.22456 0.26319 0.54338 1.00000
  O3 O 0.28488 0.04880 0.83678 1.00000
  O4 O 0.25205 0.74778 0.09952 1.00000
  O5 O 0.77544 0.73681 0.45662 1.00000
  O6 O 0.71512 0.95120 0.16322 1.00000
  O7 O 0.71201 0.55080 0.16400 1.00000
  O8 O 0.28799 0.44920 0.83600 1.00000
  O9 O 0.76546 0.25125 0.40452 1.00000
  O10 O 0.30714 0.25298 0.04059 1.00000
  O11 O 0.21283 0.06011 0.33826 1.00000
  O12 O 0.23454 0.74875 0.59548 1.00000
  O13 O 0.69286 0.74702 0.95941 1.00000
  O14 O 0.78717 0.93989 0.66174 1.00000
  O15 O 0.76680 0.53552 0.65162 1.00000
  O16 O 0.23320 0.46448 0.34838 1.00000

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