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HEAS Data Platform · Materials Science Database

SrTbAlCd3O7

Alexandria ALEX

Alex-ID: agm010958640 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
SrTbAlCd3O7
Alex-ID
agm010958640
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
426.47
ų
Cell a
6.7159
Å
Cell b
6.7159
Å
Cell c
10.9181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTbAlCd3O7
Sr
2.00 · 7.7%
Tb
2.00 · 7.7%
Al
2.00 · 7.7%
Cd
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-2.4522
eV/atom
Corrected total energy
-158.8488
eV
Raw total energy
-149.0168
eV

Electronic Structure

Indirect band gap
1.4732
eV
Direct band gap
1.5741
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

SrCd5O6 Sr3Al4O9 Tb2O3 CdO

Computed at

2024-06-24 11:37:16.920723

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: agm010958640).

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 agm010958640
data_agm010958640
_cell_length_a     6.71591
_cell_length_b     6.71591
_cell_length_c     10.91810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       426.46938
_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 0.66667 0.33333 0.93573 1.00000
  Sr2 Sr 0.33333 0.66667 0.43573 1.00000
  Tb1 Tb 0.66667 0.33333 0.62042 1.00000
  Tb2 Tb 0.33333 0.66667 0.12042 1.00000
  Al1 Al 0.00000 0.00000 0.06157 1.00000
  Al2 Al 0.00000 0.00000 0.56157 1.00000
  Cd1 Cd 0.16991 0.83009 0.81223 1.00000
  Cd2 Cd 0.66018 0.83009 0.81223 1.00000
  Cd3 Cd 0.16991 0.33982 0.81223 1.00000
  Cd4 Cd 0.83009 0.16991 0.31223 1.00000
  Cd5 Cd 0.33982 0.16991 0.31223 1.00000
  Cd6 Cd 0.83009 0.66018 0.31223 1.00000
  O1 O 0.52705 0.47295 0.76827 1.00000
  O2 O 0.94591 0.47295 0.76827 1.00000
  O3 O 0.52705 0.05409 0.76827 1.00000
  O4 O 0.47295 0.52705 0.26827 1.00000
  O5 O 0.05409 0.52705 0.26827 1.00000
  O6 O 0.47295 0.94591 0.26827 1.00000
  O7 O 0.00000 0.00000 0.22442 1.00000
  O8 O 0.00000 0.00000 0.72442 1.00000
  O9 O 0.15059 0.84941 0.01770 1.00000
  O10 O 0.69883 0.84941 0.01770 1.00000
  O11 O 0.15059 0.30117 0.01770 1.00000
  O12 O 0.84941 0.15059 0.51770 1.00000
  O13 O 0.30117 0.15059 0.51770 1.00000
  O14 O 0.84941 0.69883 0.51770 1.00000
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