Nd3Y(AsO4)4

Alexandria ALEX

Alex-ID: agm020668403 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd3Y(AsO4)4

Alex-ID

agm020668403

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

324.95

Å³

Cell a

6.7672

Cell b

6.9476

Cell c

7.1600

α angle

90.07

β angle

90.69

γ angle

105.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Y(AsO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0328

eV/atom

Formation energy

-2.7780

eV/atom

Corrected total energy

-185.3813

Raw total energy

-174.1447

Electronic Structure

Indirect band gap

3.8384

Direct band gap

3.8765

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D16_18_spg1

Decomposition

YAsO4 NdAsO4

Computed at

2024-10-31 05:04:16.784266

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: agm020668403).

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 agm020668403
data_agm020668403
_cell_length_a     6.76717
_cell_length_b     6.94761
_cell_length_c     7.15999
_cell_angle_alpha  90.06520
_cell_angle_beta   90.69281
_cell_angle_gamma  105.12339
_cell_volume       324.94557
_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 0.90524 0.72215 0.85159 1.00000
  Nd2 Nd 0.59194 0.77936 0.34858 1.00000
  Nd3 Nd 0.09653 0.28263 0.15364 1.00000
  Y1 Y 0.42344 0.21629 0.64128 1.00000
  As1 As 0.89212 0.19821 0.66462 1.00000
  As2 As 0.38473 0.69759 0.83491 1.00000
  As3 As 0.11244 0.80403 0.34431 1.00000
  As4 As 0.61059 0.30036 0.15469 1.00000
  O1 O 0.77601 0.38714 0.70356 1.00000
  O2 O 0.28084 0.89182 0.77944 1.00000
  O3 O 0.22085 0.61273 0.29682 1.00000
  O4 O 0.72284 0.11333 0.21157 1.00000
  O5 O 0.66960 0.02107 0.60228 1.00000
  O6 O 0.16273 0.52703 0.89973 1.00000
  O7 O 0.33550 0.98254 0.39808 1.00000
  O8 O 0.83058 0.48237 0.10695 1.00000
  O9 O 0.98586 0.10419 0.85770 1.00000
  O10 O 0.49326 0.59720 0.65471 1.00000
  O11 O 0.00361 0.89586 0.15780 1.00000
  O12 O 0.49163 0.38605 0.33791 1.00000
  O13 O 0.08881 0.24011 0.50753 1.00000
  O14 O 0.57418 0.74541 0.00390 1.00000
  O15 O 0.92162 0.75693 0.50689 1.00000
  O16 O 0.42502 0.25560 0.98151 1.00000

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