PrNdBi2(SBr)4
Alexandria ALEXAlex-ID: agm010348621 · Space group: P2_1/c (#14)
Basic Information
Formula
PrNdBi2(SBr)4
Alex-ID
agm010348621
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,403.44
ų
Cell a
9.4229
Å
Cell b
8.6837
Å
Cell c
17.6861
Å
α angle
75.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrNdBi2(SBr)4
Pr
4.00 · 8.3%
Nd
4.00 · 8.3%
Bi
8.00 · 16.7%
S
16.00 · 33.3%
Br
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0294
eV/atom
Formation energy
-1.4727
eV/atom
Corrected total energy
-232.7675
eV
Raw total energy
-222.1521
eV
Electronic Structure
Indirect band gap
2.1200
eV
Direct band gap
2.1843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
NdSBr PrBr3 Bi2S3
Computed at
2024-08-25 00:10:25.092515
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: agm010348621).
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 agm010348621
data_agm010348621
_cell_length_a 9.42286
_cell_length_b 8.68370
_cell_length_c 17.68606
_cell_angle_alpha 75.87872
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1403.43575
_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 0.37875 0.38995 0.23418 1.00000
Pr2 Pr 0.87875 0.61005 0.26582 1.00000
Pr3 Pr 0.62125 0.61005 0.76582 1.00000
Pr4 Pr 0.12125 0.38995 0.73418 1.00000
Nd1 Nd 0.39707 0.87849 0.23477 1.00000
Nd2 Nd 0.89707 0.12151 0.26523 1.00000
Nd3 Nd 0.60293 0.12151 0.76523 1.00000
Nd4 Nd 0.10293 0.87849 0.73477 1.00000
Bi1 Bi 0.54632 0.73444 0.03458 1.00000
Bi2 Bi 0.04632 0.26556 0.46542 1.00000
Bi3 Bi 0.45368 0.26556 0.96542 1.00000
Bi4 Bi 0.95368 0.73444 0.53458 1.00000
Bi5 Bi 0.64588 0.27492 0.44008 1.00000
Bi6 Bi 0.14588 0.72508 0.05992 1.00000
Bi7 Bi 0.35412 0.72508 0.55992 1.00000
Bi8 Bi 0.85412 0.27492 0.94008 1.00000
S1 S 0.68101 0.33776 0.29371 1.00000
S2 S 0.18101 0.66224 0.20629 1.00000
S3 S 0.31899 0.66224 0.70629 1.00000
S4 S 0.81899 0.33776 0.79371 1.00000
S5 S 0.84821 0.06507 0.44354 1.00000
S6 S 0.34821 0.93493 0.05646 1.00000
S7 S 0.15179 0.93493 0.55646 1.00000
S8 S 0.65179 0.06507 0.94354 1.00000
S9 S 0.84300 0.48728 0.44289 1.00000
S10 S 0.34300 0.51272 0.05711 1.00000
S11 S 0.15700 0.51272 0.55711 1.00000
S12 S 0.65700 0.48728 0.94289 1.00000
S13 S 0.58044 0.66371 0.18425 1.00000
S14 S 0.08044 0.33629 0.31575 1.00000
S15 S 0.41956 0.33629 0.81575 1.00000
S16 S 0.91956 0.66371 0.68425 1.00000
Br1 Br 0.39237 0.07466 0.36328 1.00000
Br2 Br 0.89237 0.92534 0.13672 1.00000
Br3 Br 0.60763 0.92534 0.63672 1.00000
Br4 Br 0.10763 0.07466 0.86328 1.00000
Br5 Br 0.06747 0.83204 0.34746 1.00000
Br6 Br 0.56747 0.16796 0.15254 1.00000
Br7 Br 0.93253 0.16796 0.65254 1.00000
Br8 Br 0.43253 0.83204 0.84746 1.00000
Br9 Br 0.39963 0.55541 0.37083 1.00000
Br10 Br 0.89963 0.44459 0.12917 1.00000
Br11 Br 0.60037 0.44459 0.62917 1.00000
Br12 Br 0.10037 0.55541 0.87083 1.00000
Br13 Br 0.18878 0.15005 0.17533 1.00000
Br14 Br 0.68878 0.84995 0.32467 1.00000
Br15 Br 0.81122 0.84995 0.82467 1.00000
Br16 Br 0.31122 0.15005 0.67533 1.00000
