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Gd2Sc2O7

Alexandria ALEX

Alex-ID: agm002232017 · Space group: C2/m (#12)

Basic Information

Formula
Gd2Sc2O7
Alex-ID
agm002232017
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.88
ų
Cell a
5.5601
Å
Cell b
5.8769
Å
Cell c
5.8769
Å
α angle
107.56
°
β angle
93.87
°
γ angle
93.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Sc2O7
Sc
2.00 · 18.2%
Gd
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
-3.3921
eV/atom
Corrected total energy
-112.8454
eV
Raw total energy
-107.9294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
6.1167
Total magnetisation
11.9915
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

ScO5 Sc2O3 Gd2O3

Computed at

2018-12-29 04:56:25

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: agm002232017).

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 agm002232017
data_agm002232017
_cell_length_a     5.56013
_cell_length_b     5.87687
_cell_length_c     5.87687
_cell_angle_alpha  107.56112
_cell_angle_beta   93.87421
_cell_angle_gamma  93.87421
_cell_volume       181.88309
_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
  Sc1 Sc 0.59086 0.72747 0.72747 1.00000
  Sc2 Sc 0.40914 0.27253 0.27253 1.00000
  Gd1 Gd 0.00000 0.30812 0.69188 1.00000
  Gd2 Gd 0.00000 0.69188 0.30812 1.00000
  O1 O 0.79103 0.94495 0.59191 1.00000
  O2 O 0.79103 0.59191 0.94495 1.00000
  O3 O 0.26220 0.55396 0.55396 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.73780 0.44604 0.44604 1.00000
  O6 O 0.20897 0.40809 0.05505 1.00000
  O7 O 0.20897 0.05505 0.40809 1.00000
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