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GdHfSi2O7

Alexandria ALEX

Alex-ID: agm002302002 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
GdHfSi2O7
Alex-ID
agm002302002
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
143.16
ų
Cell a
4.8586
Å
Cell b
5.5374
Å
Cell c
5.5374
Å
α angle
102.76
°
β angle
96.12
°
γ angle
96.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdHfSi2O7
Si
2.00 · 18.2%
Gd
1.00 · 9.1%
Hf
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-3.4355
eV/atom
Corrected total energy
-107.3786
eV
Raw total energy
-102.4626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1639
eV
DOS at Fermi level
2.8435
Total magnetisation
6.0282
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

HfSiO4 Gd2Si2O7 HfO2 Si

Computed at

2023-03-26 13:44:00.006989

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: agm002302002).

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 agm002302002
data_agm002302002
_cell_length_a     4.85858
_cell_length_b     5.53742
_cell_length_c     5.53742
_cell_angle_alpha  102.75843
_cell_angle_beta   96.12279
_cell_angle_gamma  96.12279
_cell_volume       143.16330
_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
  Si1 Si 0.91083 0.21816 0.20736 1.00000
  Si2 Si 0.08917 0.79264 0.78184 1.00000
  Gd1 Gd 0.50000 0.30675 0.69325 1.00000
  Hf1 Hf 0.50000 0.67813 0.32187 1.00000
  O1 O 0.70694 0.40919 0.11274 1.00000
  O2 O 0.29306 0.88726 0.59081 1.00000
  O3 O 0.73139 0.04580 0.35756 1.00000
  O4 O 0.26861 0.64244 0.95420 1.00000
  O5 O 1.00000 0.05428 0.94572 1.00000
  O6 O 0.79859 0.63093 0.62619 1.00000
  O7 O 0.20141 0.37381 0.36907 1.00000
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