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SrGd2Sc2O7

Alexandria ALEX

Alex-ID: agm005282406 · Space group: I4/mmm (#139)

Basic Information

Formula
SrGd2Sc2O7
Alex-ID
agm005282406
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.98
ų
Cell a
10.5492
Å
Cell b
10.5492
Å
Cell c
10.5492
Å
α angle
157.83
°
β angle
157.83
°
γ angle
31.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGd2Sc2O7
Sr
1.00 · 8.3%
Gd
2.00 · 16.7%
Sc
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-3.7057
eV/atom
Corrected total energy
-121.6898
eV
Raw total energy
-116.7738
eV

Electronic Structure

Indirect band gap
2.5488
eV
Direct band gap
2.6136
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9804
μB

Additional Information

Prototype ID

AB2C2D7_166_spg12

Decomposition

SrSc2O4 Gd2O3

Computed at

2023-05-05 08:20:51.334582

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: agm005282406).

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 agm005282406
data_agm005282406
_cell_length_a     10.54924
_cell_length_b     10.54924
_cell_length_c     10.54924
_cell_angle_alpha  157.83468
_cell_angle_beta   157.83468
_cell_angle_gamma  31.54843
_cell_volume       166.98274
_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 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.68314 0.68314 0.00000 1.00000
  Gd2 Gd 0.31686 0.31686 0.00000 1.00000
  Sc1 Sc 0.89795 0.89795 0.00000 1.00000
  Sc2 Sc 0.10205 0.10205 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.78876 0.78876 0.00000 1.00000
  O3 O 0.21124 0.21124 0.00000 1.00000
  O4 O 0.88729 0.38729 0.50000 1.00000
  O5 O 0.61271 0.11271 0.50000 1.00000
  O6 O 0.11271 0.61271 0.50000 1.00000
  O7 O 0.38729 0.88729 0.50000 1.00000
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