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ErTh(SiO4)2

Alexandria ALEX

Alex-ID: agm004886777 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
ErTh(SiO4)2
Alex-ID
agm004886777
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
157.48
ų
Cell a
5.9083
Å
Cell b
5.9083
Å
Cell c
5.9083
Å
α angle
106.58
°
β angle
106.58
°
γ angle
115.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh(SiO4)2
Er
1.00 · 8.3%
Th
1.00 · 8.3%
Si
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-3.5557
eV/atom
Corrected total energy
-105.1652
eV
Raw total energy
-99.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8113
Total magnetisation
0.2991
μB

Additional Information

Prototype ID

ABC2D8_512_spg119

Decomposition

ThSiO4 Er2Si2O7 Si6O13 ErO5

Computed at

2023-01-07 19:32:36.158055

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: agm004886777).

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 agm004886777
data_agm004886777
_cell_length_a     5.90830
_cell_length_b     5.90830
_cell_length_c     5.90830
_cell_angle_alpha  106.58481
_cell_angle_beta   106.58481
_cell_angle_gamma  115.41245
_cell_volume       157.47571
_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
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  O1 O 0.40354 0.07928 0.32426 1.00000
  O2 O 0.33504 0.51603 0.18098 1.00000
  O3 O 0.33504 0.15406 0.81902 1.00000
  O4 O 0.75502 0.07928 0.67574 1.00000
  O5 O 0.84594 0.66496 0.18098 1.00000
  O6 O 0.92072 0.24498 0.32426 1.00000
  O7 O 0.92072 0.59646 0.67574 1.00000
  O8 O 0.48397 0.66496 0.81902 1.00000
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