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PrY3(AsO4)4

Alexandria ALEX

Alex-ID: agm020690806 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
PrY3(AsO4)4
Alex-ID
agm020690806
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.38
ų
Cell a
6.8424
Å
Cell b
6.7459
Å
Cell c
7.0829
Å
α angle
90.90
°
β angle
90.02
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3(AsO4)4
Pr
1.00 · 4.2%
Y
3.00 · 12.5%
As
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-2.7722
eV/atom
Corrected total energy
-188.6358
eV
Raw total energy
-177.3991
eV

Electronic Structure

Indirect band gap
3.7689
eV
Direct band gap
3.7943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_18_spg1

Decomposition

YAsO4 PrAsO4

Computed at

2024-11-10 18:40:02.477773

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: agm020690806).

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 agm020690806
data_agm020690806
_cell_length_a     6.84238
_cell_length_b     6.74587
_cell_length_c     7.08291
_cell_angle_alpha  90.90268
_cell_angle_beta   90.01575
_cell_angle_gamma  105.25009
_cell_volume       315.37712
_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
  Pr1 Pr 0.22485 0.39864 0.34558 1.00000
  Y1 Y 0.71692 0.91989 0.14596 1.00000
  Y2 Y 0.78211 0.58422 0.64381 1.00000
  Y3 Y 0.27584 0.07681 0.86000 1.00000
  As1 As 0.19825 0.88394 0.34579 1.00000
  As2 As 0.69820 0.39303 0.15377 1.00000
  As3 As 0.79935 0.11090 0.66333 1.00000
  As4 As 0.30403 0.61227 0.83510 1.00000
  O1 O 0.39377 0.78099 0.28407 1.00000
  O2 O 0.88656 0.27422 0.19463 1.00000
  O3 O 0.60767 0.22364 0.71933 1.00000
  O4 O 0.10732 0.72051 0.79176 1.00000
  O5 O 0.02213 0.65974 0.39952 1.00000
  O6 O 0.50976 0.17013 0.10811 1.00000
  O7 O 0.97512 0.33488 0.60278 1.00000
  O8 O 0.47501 0.83948 0.90467 1.00000
  O9 O 0.10073 0.99656 0.16296 1.00000
  O10 O 0.61414 0.49632 0.35073 1.00000
  O11 O 0.89652 0.00606 0.85045 1.00000
  O12 O 0.41146 0.52632 0.64313 1.00000
  O13 O 0.24464 0.07147 0.51999 1.00000
  O14 O 0.73873 0.58727 0.99236 1.00000
  O15 O 0.75861 0.92023 0.49221 1.00000
  O16 O 0.25827 0.41249 0.98994 1.00000
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