NdDy3(Si2O7)2

Alexandria ALEX

Alex-ID: agm020902728 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NdDy3(Si2O7)2

Alex-ID

agm020902728

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

299.20

Å³

Cell a

4.7869

Cell b

5.7517

Cell c

11.4236

α angle

76.17

β angle

79.42

γ angle

82.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdDy3(Si2O7)2

1.00 · 4.5%

3.00 · 13.6%

4.00 · 18.2%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0077

eV/atom

Formation energy

-3.6618

eV/atom

Corrected total energy

-190.2505

Raw total energy

-180.4184

Electronic Structure

Indirect band gap

4.7175

Direct band gap

4.7175

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Dy2Si2O7 Nd2Si2O7

Computed at

2024-12-22 17:36:36

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: agm020902728).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020902728
data_agm020902728
_cell_length_a     4.78692
_cell_length_b     5.75169
_cell_length_c     11.42356
_cell_angle_alpha  76.16744
_cell_angle_beta   79.42068
_cell_angle_gamma  82.97906
_cell_volume       299.19748
_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
  Nd1 Nd 0.00723 0.44828 0.85118 1.00000
  Dy1 Dy 0.99468 0.96117 0.34577 1.00000
  Dy2 Dy 0.00093 0.03260 0.65189 1.00000
  Dy3 Dy 0.99819 0.54013 0.15747 1.00000
  Si1 Si 0.41902 0.89472 0.89117 1.00000
  Si2 Si 0.40622 0.38962 0.39179 1.00000
  Si3 Si 0.59212 0.60428 0.60625 1.00000
  Si4 Si 0.58272 0.11416 0.10968 1.00000
  O1 O 0.50466 0.03741 0.98870 1.00000
  O2 O 0.49448 0.49991 0.49894 1.00000
  O3 O 0.22572 0.09170 0.80235 1.00000
  O4 O 0.21594 0.60494 0.30945 1.00000
  O5 O 0.23330 0.66656 0.96575 1.00000
  O6 O 0.21666 0.15791 0.45578 1.00000
  O7 O 0.77995 0.38730 0.68773 1.00000
  O8 O 0.77025 0.89349 0.18982 1.00000
  O9 O 0.78468 0.83381 0.54119 1.00000
  O10 O 0.77312 0.34729 0.05371 1.00000
  O11 O 0.71760 0.81102 0.81093 1.00000
  O12 O 0.70852 0.30790 0.31241 1.00000
  O13 O 0.29495 0.68985 0.68738 1.00000
  O14 O 0.27906 0.18596 0.19067 1.00000

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