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Gd2(SO4)3

Alexandria ALEX

Alex-ID: agm005266355 · Space group: P1 (#1)

Basic Information

Formula
Gd2(SO4)3
Alex-ID
agm005266355
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.10
ų
Cell a
6.4739
Å
Cell b
7.1569
Å
Cell c
6.8586
Å
α angle
124.08
°
β angle
104.81
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2(SO4)3
Gd
2.00 · 11.8%
S
3.00 · 17.6%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.4558
eV/atom
Formation energy
-2.2952
eV/atom
Corrected total energy
-139.0616
eV
Raw total energy
-128.6438
eV

Electronic Structure

Indirect band gap
2.0514
eV
Direct band gap
2.0535
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9340
μB

Additional Information

Prototype ID

A2B3C12_85_spg1

Decomposition

Gd2(SO4)3

Computed at

2023-05-07 13:09:57.127139

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: agm005266355).

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 agm005266355
data_agm005266355
_cell_length_a     6.47395
_cell_length_b     7.15685
_cell_length_c     6.85863
_cell_angle_alpha  124.07709
_cell_angle_beta   104.81185
_cell_angle_gamma  90.25565
_cell_volume       250.10082
_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
  Gd1 Gd 0.34535 0.01311 0.56339 1.00000
  Gd2 Gd 0.11255 0.63231 0.79518 1.00000
  S1 S 0.95476 0.13526 0.80453 1.00000
  S2 S 0.53222 0.52231 0.59085 1.00000
  S3 S 0.63550 0.27747 0.24128 1.00000
  O1 O 0.71961 0.02860 0.64226 1.00000
  O2 O 0.05307 0.24623 0.69784 1.00000
  O3 O 0.08117 0.92553 0.71919 1.00000
  O4 O 0.74491 0.63458 0.78213 1.00000
  O5 O 0.40300 0.37639 0.62713 1.00000
  O6 O 0.39224 0.69123 0.60317 1.00000
  O7 O 0.86475 0.38972 0.35682 1.00000
  O8 O 0.58018 0.06333 0.20759 1.00000
  O9 O 0.51962 0.29294 0.04016 1.00000
  O10 O 0.31860 0.67560 0.16338 1.00000
  O11 O 0.09738 0.93482 0.18907 1.00000
  O12 O 0.09651 0.71917 0.17392 1.00000
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