PrNdAs2(SeI)4
Alexandria ALEXAlex-ID: agm010356945 · Space group: P2_1/c (#14)
Basic Information
Formula
PrNdAs2(SeI)4
Alex-ID
agm010356945
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,811.03
ų
Cell a
8.6504
Å
Cell b
10.9690
Å
Cell c
19.5231
Å
α angle
90.00
°
β angle
102.14
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrNdAs2(SeI)4
Pr
4.00 · 8.3%
Nd
4.00 · 8.3%
As
8.00 · 16.7%
Se
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0018
eV/atom
Formation energy
-0.9497
eV/atom
Corrected total energy
-201.6567
eV
Raw total energy
-201.6567
eV
Electronic Structure
Indirect band gap
1.6698
eV
Direct band gap
1.7262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
PrAs(SeI)2 Nd10Se19 As2Se3 NdI3 As
Computed at
2025-01-29 14:36:25
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: agm010356945).
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 agm010356945
data_agm010356945
_cell_length_a 8.65042
_cell_length_b 10.96903
_cell_length_c 19.52305
_cell_angle_alpha 90.00000
_cell_angle_beta 102.14336
_cell_angle_gamma 90.00000
_cell_volume 1811.02699
_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 0.10494 0.01793 0.22424 1.00000
Pr2 Pr 0.89506 0.51793 0.27576 1.00000
Pr3 Pr 0.89506 0.98207 0.77576 1.00000
Pr4 Pr 0.10494 0.48207 0.72424 1.00000
Nd1 Nd 0.62014 0.02308 0.22863 1.00000
Nd2 Nd 0.37986 0.52308 0.27137 1.00000
Nd3 Nd 0.37986 0.97692 0.77137 1.00000
Nd4 Nd 0.62014 0.47692 0.72863 1.00000
As1 As 0.76936 0.97538 0.04565 1.00000
As2 As 0.23064 0.47538 0.45435 1.00000
As3 As 0.23064 0.02462 0.95435 1.00000
As4 As 0.76936 0.52462 0.54565 1.00000
As5 As 0.20006 0.77530 0.40116 1.00000
As6 As 0.79994 0.27530 0.09884 1.00000
As7 As 0.79994 0.22470 0.59884 1.00000
As8 As 0.20006 0.72470 0.90116 1.00000
Se1 Se 0.13717 0.72915 0.27722 1.00000
Se2 Se 0.86283 0.22915 0.22278 1.00000
Se3 Se 0.86283 0.27085 0.72278 1.00000
Se4 Se 0.13717 0.77085 0.77722 1.00000
Se5 Se 0.42349 0.62558 0.42717 1.00000
Se6 Se 0.57651 0.12558 0.07283 1.00000
Se7 Se 0.57651 0.37442 0.57283 1.00000
Se8 Se 0.42349 0.87442 0.92717 1.00000
Se9 Se 0.00789 0.62158 0.43169 1.00000
Se10 Se 0.99211 0.12158 0.06831 1.00000
Se11 Se 0.99211 0.37842 0.56831 1.00000
Se12 Se 0.00789 0.87842 0.93169 1.00000
Se13 Se 0.82187 0.86820 0.15644 1.00000
Se14 Se 0.17813 0.36820 0.34356 1.00000
Se15 Se 0.17813 0.13180 0.84356 1.00000
Se16 Se 0.82187 0.63180 0.65644 1.00000
I1 I 0.41375 0.00667 0.35207 1.00000
I2 I 0.58625 0.50667 0.14793 1.00000
I3 I 0.58625 0.99333 0.64793 1.00000
I4 I 0.41375 0.49333 0.85207 1.00000
I5 I 0.67300 0.38008 0.36556 1.00000
I6 I 0.32700 0.88008 0.13444 1.00000
I7 I 0.32700 0.61992 0.63444 1.00000
I8 I 0.67300 0.11992 0.86556 1.00000
I9 I 0.93136 0.01278 0.35659 1.00000
I10 I 0.06864 0.51278 0.14341 1.00000
I11 I 0.06864 0.98722 0.64341 1.00000
I12 I 0.93136 0.48722 0.85659 1.00000
I13 I 0.34739 0.23394 0.19689 1.00000
I14 I 0.65261 0.73394 0.30311 1.00000
I15 I 0.65261 0.76606 0.80311 1.00000
I16 I 0.34739 0.26606 0.69689 1.00000
