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LaDy3(Si2O7)2

Alexandria ALEX

Alex-ID: agm021009998 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaDy3(Si2O7)2
Alex-ID
agm021009998
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.43
ų
Cell a
4.7849
Å
Cell b
5.7718
Å
Cell c
11.4764
Å
α angle
76.03
°
β angle
79.52
°
γ angle
83.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy3(Si2O7)2
La
1.00 · 4.5%
Dy
3.00 · 13.6%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.6717
eV/atom
Corrected total energy
-190.6221
eV
Raw total energy
-180.7900
eV

Electronic Structure

Indirect band gap
4.7331
eV
Direct band gap
4.7331
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Dy2Si2O7 La2Si2O7

Computed at

2024-12-22 17:35:59

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: agm021009998).

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 agm021009998
data_agm021009998
_cell_length_a     4.78486
_cell_length_b     5.77177
_cell_length_c     11.47640
_cell_angle_alpha  76.02997
_cell_angle_beta   79.51649
_cell_angle_gamma  83.00753
_cell_volume       301.42924
_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
  La1 La 0.01056 0.44197 0.85308 1.00000
  Dy1 Dy 0.99225 0.96165 0.34566 1.00000
  Dy2 Dy 0.00234 0.02935 0.65114 1.00000
  Dy3 Dy 0.99620 0.54160 0.15883 1.00000
  Si1 Si 0.42311 0.89560 0.89210 1.00000
  Si2 Si 0.40408 0.38989 0.39164 1.00000
  Si3 Si 0.59346 0.60233 0.60450 1.00000
  Si4 Si 0.57952 0.11625 0.11017 1.00000
  O1 O 0.50641 0.04893 0.98574 1.00000
  O2 O 0.49275 0.50295 0.49696 1.00000
  O3 O 0.22973 0.08573 0.80072 1.00000
  O4 O 0.21310 0.60488 0.30966 1.00000
  O5 O 0.23812 0.67055 0.97006 1.00000
  O6 O 0.21510 0.15826 0.45540 1.00000
  O7 O 0.78093 0.38370 0.68456 1.00000
  O8 O 0.76596 0.89394 0.18941 1.00000
  O9 O 0.78650 0.83178 0.54081 1.00000
  O10 O 0.76961 0.34935 0.05729 1.00000
  O11 O 0.72147 0.81110 0.81278 1.00000
  O12 O 0.70623 0.30732 0.31319 1.00000
  O13 O 0.29769 0.68802 0.68579 1.00000
  O14 O 0.27490 0.18485 0.19052 1.00000
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