NdDy3(AsO4)4

Alexandria ALEX

Alex-ID: agm020764870 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NdDy3(AsO4)4

Alex-ID

agm020764870

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

312.58

Å³

Cell a

6.8183

Cell b

6.7280

Cell c

7.0646

α angle

90.76

β angle

90.04

γ angle

105.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdDy3(AsO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0536

eV/atom

Formation energy

-2.7862

eV/atom

Corrected total energy

-183.3824

Raw total energy

-172.1458

Electronic Structure

Indirect band gap

3.7279

Direct band gap

3.7585

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_18_spg1

Decomposition

DyAsO4 NdAsO4

Computed at

2024-11-10 18:36:45.089109

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: agm020764870).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020764870
data_agm020764870
_cell_length_a     6.81830
_cell_length_b     6.72799
_cell_length_c     7.06456
_cell_angle_alpha  90.76446
_cell_angle_beta   90.04300
_cell_angle_gamma  105.28693
_cell_volume       312.57848
_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 0.22424 0.40118 0.34718 1.00000
  Dy1 Dy 0.71757 0.92032 0.14515 1.00000
  Dy2 Dy 0.78139 0.58363 0.64353 1.00000
  Dy3 Dy 0.27623 0.07727 0.85980 1.00000
  As1 As 0.19854 0.88473 0.34521 1.00000
  As2 As 0.69872 0.39254 0.15439 1.00000
  As3 As 0.79911 0.11084 0.66268 1.00000
  As4 As 0.30332 0.61197 0.83593 1.00000
  O1 O 0.39415 0.78012 0.28460 1.00000
  O2 O 0.88829 0.27435 0.19675 1.00000
  O3 O 0.60698 0.22419 0.71808 1.00000
  O4 O 0.10644 0.72100 0.79187 1.00000
  O5 O 0.02145 0.65978 0.39945 1.00000
  O6 O 0.51251 0.16766 0.10614 1.00000
  O7 O 0.97530 0.33606 0.60235 1.00000
  O8 O 0.47534 0.84000 0.90397 1.00000
  O9 O 0.10136 0.99634 0.16075 1.00000
  O10 O 0.61183 0.49350 0.35161 1.00000
  O11 O 0.89677 0.00721 0.85110 1.00000
  O12 O 0.40984 0.52478 0.64345 1.00000
  O13 O 0.24418 0.07324 0.51896 1.00000
  O14 O 0.73890 0.58753 0.99253 1.00000
  O15 O 0.75854 0.91933 0.49196 1.00000
  O16 O 0.25901 0.41243 0.99255 1.00000

Get direct link