Nd(AlI4)3
Alexandria ALEXAlex-ID: agm044983353 · Space group: P3_221 (#154)
Basic Information
Formula
Nd(AlI4)3
Alex-ID
agm044983353
Elements
3
Sites
48
Space group
P3_221 (#154)
Crystal system
trigonal
Volume
2,629.57
ų
Cell a
12.1544
Å
Cell b
12.1544
Å
Cell c
20.5409
Å
α angle
90.01
°
β angle
89.99
°
γ angle
119.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd(AlI4)3
Nd
3.00 · 6.3%
Al
9.00 · 18.8%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8559
eV/atom
Corrected total energy
-144.9156
eV
Raw total energy
-144.9156
eV
Electronic Structure
Indirect band gap
2.5982
eV
Direct band gap
2.6012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C12_2_spg152
Decomposition
Nd(AlI4)3
Computed at
2024-12-09 22:51:42
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: agm044983353).
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 agm044983353
data_agm044983353
_cell_length_a 12.15445
_cell_length_b 12.15445
_cell_length_c 20.54088
_cell_angle_alpha 90.00668
_cell_angle_beta 89.99332
_cell_angle_gamma 119.93943
_cell_volume 2629.56999
_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 0.99993 0.24108 0.33333 1.00000
Nd2 Nd 0.75923 0.75923 0.00000 1.00000
Nd3 Nd 0.24108 0.99993 0.66667 1.00000
Al1 Al 0.93375 0.00012 0.16663 1.00000
Al2 Al 0.38696 0.66547 0.06962 1.00000
Al3 Al 0.27845 0.61299 0.40312 1.00000
Al4 Al 0.33476 0.72130 0.73645 1.00000
Al5 Al 0.06642 0.06642 0.50000 1.00000
Al6 Al 0.00012 0.93375 0.83337 1.00000
Al7 Al 0.72130 0.33476 0.26355 1.00000
Al8 Al 0.61299 0.27845 0.59688 1.00000
Al9 Al 0.66547 0.38696 0.93038 1.00000
I1 I 0.34384 0.80094 0.14571 1.00000
I2 I 0.19881 0.54409 0.81296 1.00000
I3 I 0.45587 0.65445 0.47962 1.00000
I4 I 0.71807 0.20472 0.36611 1.00000
I5 I 0.48623 0.28191 0.69941 1.00000
I6 I 0.79567 0.51382 0.03286 1.00000
I7 I 0.20472 0.71807 0.63389 1.00000
I8 I 0.28191 0.48623 0.30059 1.00000
I9 I 0.51382 0.79567 0.96714 1.00000
I10 I 0.94114 0.37695 0.21567 1.00000
I11 I 0.43556 0.05883 0.54891 1.00000
I12 I 0.62478 0.56525 0.88195 1.00000
I13 I 0.37695 0.94114 0.78433 1.00000
I14 I 0.05883 0.43556 0.45109 1.00000
I15 I 0.56525 0.62478 0.11805 1.00000
I16 I 0.14538 0.18801 0.20328 1.00000
I17 I 0.04289 0.85466 0.53658 1.00000
I18 I 0.81185 0.95741 0.86977 1.00000
I19 I 0.18801 0.14538 0.79672 1.00000
I20 I 0.85466 0.04289 0.46342 1.00000
I21 I 0.95741 0.81185 0.13023 1.00000
I22 I 0.20419 0.16286 0.39783 1.00000
I23 I 0.95923 0.79571 0.73131 1.00000
I24 I 0.83770 0.04166 0.06430 1.00000
I25 I 0.16286 0.20419 0.60217 1.00000
I26 I 0.79571 0.95923 0.26869 1.00000
I27 I 0.04166 0.83770 0.93570 1.00000
I28 I 0.19772 0.45924 0.03618 1.00000
I29 I 0.26315 0.80335 0.36961 1.00000
I30 I 0.54024 0.73626 0.70295 1.00000
I31 I 0.45924 0.19772 0.96382 1.00000
I32 I 0.80335 0.26315 0.63039 1.00000
I33 I 0.73626 0.54024 0.29705 1.00000
I34 I 0.54409 0.19881 0.18704 1.00000
I35 I 0.65445 0.45587 0.52038 1.00000
I36 I 0.80094 0.34384 0.85429 1.00000
