PrAg(IO3)4
Alexandria ALEXAlex-ID: agm022024934 · Space group: Cc (#9)
Basic Information
Formula
PrAg(IO3)4
Alex-ID
agm022024934
Elements
4
Sites
72
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,208.30
ų
Cell a
16.3937
Å
Cell b
16.3937
Å
Cell c
13.0250
Å
α angle
90.54
°
β angle
89.46
°
γ angle
159.81
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrAg(IO3)4
Pr
4.00 · 5.6%
Ag
4.00 · 5.6%
I
16.00 · 22.2%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2602
eV/atom
Corrected total energy
-384.0739
eV
Raw total energy
-350.3640
eV
Electronic Structure
Indirect band gap
2.5006
eV
Direct band gap
2.5618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
ABC4D12_38_spg9
Decomposition
PrAg(IO3)4
Computed at
2024-12-25 09:05:35
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: agm022024934).
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 agm022024934
data_agm022024934
_cell_length_a 16.39373
_cell_length_b 16.39373
_cell_length_c 13.02496
_cell_angle_alpha 90.54066
_cell_angle_beta 89.45934
_cell_angle_gamma 159.80632
_cell_volume 1208.30364
_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 0.79004 0.82179 0.16850 1.00000
Pr2 Pr 0.17821 0.20996 0.66850 1.00000
Pr3 Pr 0.96552 0.41162 0.17409 1.00000
Pr4 Pr 0.58838 0.03448 0.67409 1.00000
Ag1 Ag 0.58698 0.85325 0.28683 1.00000
Ag2 Ag 0.14675 0.41302 0.78683 1.00000
Ag3 Ag 0.69826 0.81949 0.87622 1.00000
Ag4 Ag 0.18051 0.30174 0.37622 1.00000
I1 I 0.33490 0.21458 0.26394 1.00000
I2 I 0.78542 0.66510 0.76394 1.00000
I3 I 0.92153 0.72409 0.03053 1.00000
I4 I 0.27591 0.07847 0.53053 1.00000
I5 I 0.31588 0.31055 0.96408 1.00000
I6 I 0.68945 0.68412 0.46408 1.00000
I7 I 0.17501 0.38004 0.12944 1.00000
I8 I 0.61996 0.82499 0.62944 1.00000
I9 I 0.65165 0.97219 0.97048 1.00000
I10 I 0.02781 0.34835 0.47048 1.00000
I11 I 0.42499 0.02341 0.07309 1.00000
I12 I 0.97659 0.57501 0.57309 1.00000
I13 I 0.83482 0.51066 0.30873 1.00000
I14 I 0.48934 0.16518 0.80873 1.00000
I15 I 0.45548 0.93604 0.37999 1.00000
I16 I 0.06396 0.54452 0.87999 1.00000
O1 O 0.09719 0.06678 0.28943 1.00000
O2 O 0.93322 0.90281 0.78943 1.00000
O3 O 0.50835 0.39507 0.38158 1.00000
O4 O 0.60493 0.49165 0.88158 1.00000
O5 O 0.51012 0.43987 0.17274 1.00000
O6 O 0.56013 0.48988 0.67274 1.00000
O7 O 0.00275 0.90034 0.08849 1.00000
O8 O 0.09966 0.99725 0.58849 1.00000
O9 O 0.11426 0.84169 0.10948 1.00000
O10 O 0.15831 0.88574 0.60948 1.00000
O11 O 0.08869 0.88733 0.91081 1.00000
O12 O 0.11267 0.91131 0.41081 1.00000
O13 O 0.09135 0.15609 0.04171 1.00000
O14 O 0.84391 0.90865 0.54171 1.00000
O15 O 0.57780 0.61468 0.00585 1.00000
O16 O 0.38532 0.42220 0.50585 1.00000
O17 O 0.29262 0.34785 0.84642 1.00000
O18 O 0.65215 0.70738 0.34642 1.00000
O19 O 0.97483 0.13458 0.21652 1.00000
O20 O 0.86542 0.02517 0.71652 1.00000
O21 O 0.45389 0.60473 0.18446 1.00000
O22 O 0.39527 0.54611 0.68446 1.00000
O23 O 0.19566 0.49690 0.20252 1.00000
O24 O 0.50310 0.80434 0.70252 1.00000
O25 O 0.75624 0.08230 0.10426 1.00000
O26 O 0.91770 0.24376 0.60426 1.00000
O27 O 0.43775 0.68821 0.98050 1.00000
O28 O 0.31179 0.56225 0.48050 1.00000
O29 O 0.89190 0.13317 0.92035 1.00000
O30 O 0.86683 0.10810 0.42035 1.00000
O31 O 0.67019 0.18082 0.04954 1.00000
O32 O 0.81918 0.32981 0.54954 1.00000
O33 O 0.26057 0.85016 0.95326 1.00000
O34 O 0.14984 0.73943 0.45326 1.00000
O35 O 0.25123 0.79779 0.16234 1.00000
O36 O 0.20221 0.74877 0.66234 1.00000
O37 O 0.75799 0.33684 0.25487 1.00000
O38 O 0.66316 0.24201 0.75487 1.00000
O39 O 0.63648 0.38453 0.22820 1.00000
O40 O 0.61547 0.36352 0.72820 1.00000
O41 O 0.67041 0.35199 0.42933 1.00000
O42 O 0.64801 0.32959 0.92933 1.00000
O43 O 0.69556 0.10555 0.31080 1.00000
O44 O 0.89445 0.30444 0.81080 1.00000
O45 O 0.21097 0.64830 0.32608 1.00000
O46 O 0.35170 0.78903 0.82608 1.00000
O47 O 0.46538 0.88670 0.49890 1.00000
O48 O 0.11330 0.53462 0.99890 1.00000
