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HEAS Data Platform · Materials Science Database

Sr3Cd5O12

Alexandria ALEX

Alex-ID: agm001817784 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sr3Cd5O12
Alex-ID
agm001817784
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,306.48
ų
Cell a
11.9282
Å
Cell b
11.9282
Å
Cell c
11.9282
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd5O12
Sr
12.00 · 15.0%
Cd
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-1.4337
eV/atom
Corrected total energy
-391.4385
eV
Raw total energy
-357.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
68.1737
Total magnetisation
32.3472
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Sr3O5 SrO3 CdO

Computed at

2021-07-24 13:50:42.369020

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: agm001817784).

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 agm001817784
data_agm001817784
_cell_length_a     11.92819
_cell_length_b     11.92819
_cell_length_c     11.92819
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1306.47635
_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
  Sr1 Sr 0.75000 0.37500 0.12500 1.00000
  Sr2 Sr 0.87500 0.75000 0.12500 1.00000
  Sr3 Sr 0.37500 0.75000 0.62500 1.00000
  Sr4 Sr 0.25000 0.12500 0.37500 1.00000
  Sr5 Sr 0.87500 0.12500 0.25000 1.00000
  Sr6 Sr 0.37500 0.62500 0.25000 1.00000
  Sr7 Sr 0.62500 0.37500 0.75000 1.00000
  Sr8 Sr 0.12500 0.87500 0.75000 1.00000
  Sr9 Sr 0.75000 0.87500 0.62500 1.00000
  Sr10 Sr 0.62500 0.25000 0.37500 1.00000
  Sr11 Sr 0.12500 0.25000 0.87500 1.00000
  Sr12 Sr 0.25000 0.62500 0.87500 1.00000
  Cd1 Cd 0.12500 0.37500 0.25000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.37500 0.25000 0.12500 1.00000
  Cd5 Cd 0.50000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Cd7 Cd 0.12500 0.75000 0.37500 1.00000
  Cd8 Cd 0.75000 0.12500 0.87500 1.00000
  Cd9 Cd 0.75000 0.62500 0.37500 1.00000
  Cd10 Cd 0.37500 0.12500 0.75000 1.00000
  Cd11 Cd 0.62500 0.87500 0.25000 1.00000
  Cd12 Cd 0.50000 0.50000 0.50000 1.00000
  Cd13 Cd 0.50000 0.00000 0.00000 1.00000
  Cd14 Cd 0.00000 0.00000 0.50000 1.00000
  Cd15 Cd 0.25000 0.37500 0.62500 1.00000
  Cd16 Cd 0.25000 0.87500 0.12500 1.00000
  Cd17 Cd 0.00000 0.50000 0.50000 1.00000
  Cd18 Cd 0.87500 0.25000 0.62500 1.00000
  Cd19 Cd 0.62500 0.75000 0.87500 1.00000
  Cd20 Cd 0.87500 0.62500 0.75000 1.00000
  O1 O 0.71044 0.12623 0.03880 1.00000
  O2 O 0.32836 0.53880 0.41257 1.00000
  O3 O 0.96120 0.37377 0.28956 1.00000
  O4 O 0.53880 0.21044 0.12623 1.00000
  O5 O 0.58421 0.71044 0.67164 1.00000
  O6 O 0.96120 0.58743 0.17164 1.00000
  O7 O 0.32836 0.78956 0.41579 1.00000
  O8 O 0.08743 0.91579 0.12623 1.00000
  O9 O 0.58743 0.96120 0.67164 1.00000
  O10 O 0.71044 0.58421 0.17164 1.00000
  O11 O 0.78956 0.46120 0.37377 1.00000
  O12 O 0.82836 0.91257 0.03880 1.00000
  O13 O 0.12623 0.71044 0.53880 1.00000
  O14 O 0.37377 0.41257 0.08421 1.00000
  O15 O 0.08421 0.91257 0.37377 1.00000
  O16 O 0.41579 0.12623 0.58743 1.00000
  O17 O 0.08421 0.17164 0.21044 1.00000
  O18 O 0.46120 0.67164 0.08743 1.00000
  O19 O 0.82836 0.91579 0.28956 1.00000
  O20 O 0.12623 0.41579 0.08743 1.00000
  O21 O 0.37377 0.96120 0.78956 1.00000
  O22 O 0.58743 0.62623 0.41579 1.00000
  O23 O 0.91257 0.82836 0.53880 1.00000
  O24 O 0.78956 0.32836 0.91579 1.00000
  O25 O 0.41257 0.37377 0.58421 1.00000
  O26 O 0.08743 0.17164 0.46120 1.00000
  O27 O 0.21044 0.67164 0.08421 1.00000
  O28 O 0.17164 0.08421 0.71044 1.00000
  O29 O 0.62623 0.03880 0.21044 1.00000
  O30 O 0.87377 0.58421 0.91257 1.00000
  O31 O 0.53880 0.32836 0.91257 1.00000
  O32 O 0.58421 0.87377 0.41257 1.00000
  O33 O 0.91579 0.82836 0.78956 1.00000
  O34 O 0.91579 0.08743 0.62623 1.00000
  O35 O 0.87377 0.28956 0.46120 1.00000
  O36 O 0.17164 0.08743 0.96120 1.00000
  O37 O 0.62623 0.58743 0.91579 1.00000
  O38 O 0.41257 0.03880 0.32836 1.00000
  O39 O 0.28956 0.41579 0.82836 1.00000
  O40 O 0.21044 0.53880 0.62623 1.00000
  O41 O 0.91257 0.08421 0.87377 1.00000
  O42 O 0.67164 0.21044 0.58421 1.00000
  O43 O 0.46120 0.78956 0.87377 1.00000
  O44 O 0.03880 0.41257 0.82836 1.00000
  O45 O 0.41579 0.28956 0.32836 1.00000
  O46 O 0.03880 0.62623 0.71044 1.00000
  O47 O 0.67164 0.46120 0.58743 1.00000
  O48 O 0.28956 0.87377 0.96120 1.00000
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