NdP(SeI)2
Alexandria ALEXAlex-ID: agm010293231 · Space group: P2_1/c (#14)
Basic Information
Formula
NdP(SeI)2
Alex-ID
agm010293231
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,676.56
ų
Cell a
8.7460
Å
Cell b
10.2663
Å
Cell c
19.2062
Å
α angle
90.01
°
β angle
103.54
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdP(SeI)2
Nd
8.00 · 16.7%
P
8.00 · 16.7%
Se
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0348
eV/atom
Formation energy
-0.8972
eV/atom
Corrected total energy
-205.1751
eV
Raw total energy
-205.1751
eV
Electronic Structure
Indirect band gap
1.6650
eV
Direct band gap
1.7535
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2_62_spg14
Decomposition
NdPSe4 PSe NdI3
Computed at
2025-04-02 16:18:48.091576
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: agm010293231).
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 agm010293231
data_agm010293231
_cell_length_a 8.74604
_cell_length_b 10.26627
_cell_length_c 19.20618
_cell_angle_alpha 90.01146
_cell_angle_beta 103.54248
_cell_angle_gamma 90.00251
_cell_volume 1676.56022
_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 0.37787 0.62832 0.25434 1.00000
Nd2 Nd 0.11998 0.12831 0.24495 1.00000
Nd3 Nd 0.62213 0.37169 0.74565 1.00000
Nd4 Nd 0.88001 0.87166 0.75505 1.00000
Nd5 Nd 0.87354 0.62839 0.25717 1.00000
Nd6 Nd 0.62433 0.12832 0.24203 1.00000
Nd7 Nd 0.12647 0.37164 0.74283 1.00000
Nd8 Nd 0.37568 0.87165 0.75797 1.00000
P1 P 0.71100 0.47293 0.42679 1.00000
P2 P 0.78768 0.97283 0.07239 1.00000
P3 P 0.28904 0.52710 0.57321 1.00000
P4 P 0.21231 0.02711 0.92764 1.00000
P5 P 0.78833 0.29314 0.07422 1.00000
P6 P 0.71022 0.79325 0.42496 1.00000
P7 P 0.21165 0.70681 0.92578 1.00000
P8 P 0.28976 0.20681 0.57503 1.00000
Se1 Se 0.84982 0.32321 0.19544 1.00000
Se2 Se 0.64794 0.82317 0.30375 1.00000
Se3 Se 0.15017 0.67678 0.80456 1.00000
Se4 Se 0.35204 0.17686 0.69624 1.00000
Se5 Se 0.97612 0.13310 0.06688 1.00000
Se6 Se 0.52272 0.63319 0.43261 1.00000
Se7 Se 0.02386 0.86683 0.93313 1.00000
Se8 Se 0.47726 0.36683 0.56738 1.00000
Se9 Se 0.59235 0.13287 0.06460 1.00000
Se10 Se 0.90624 0.63307 0.43435 1.00000
Se11 Se 0.40764 0.86707 0.93542 1.00000
Se12 Se 0.09379 0.36700 0.56563 1.00000
Se13 Se 0.64908 0.43603 0.30619 1.00000
Se14 Se 0.84881 0.93605 0.19300 1.00000
Se15 Se 0.35092 0.56400 0.69381 1.00000
Se16 Se 0.15118 0.06392 0.80701 1.00000
I1 I 0.05709 0.62731 0.13249 1.00000
I2 I 0.44087 0.12749 0.36674 1.00000
I3 I 0.94293 0.37266 0.86752 1.00000
I4 I 0.55913 0.87251 0.63324 1.00000
I5 I 0.32750 0.94124 0.16468 1.00000
I6 I 0.17044 0.44132 0.33461 1.00000
I7 I 0.67248 0.05875 0.83532 1.00000
I8 I 0.82955 0.55874 0.66536 1.00000
I9 I 0.56753 0.62742 0.12853 1.00000
I10 I 0.93023 0.12762 0.37073 1.00000
I11 I 0.43249 0.37256 0.87148 1.00000
I12 I 0.06979 0.87241 0.62928 1.00000
I13 I 0.16898 0.81795 0.33255 1.00000
I14 I 0.32909 0.31785 0.16672 1.00000
I15 I 0.83105 0.18211 0.66746 1.00000
I16 I 0.67092 0.68211 0.83327 1.00000
