Nd2Tm(IBr2)3
Alexandria ALEXAlex-ID: agm071553314 · Space group: P4_332 (#212)
Basic Information
Formula
Nd2Tm(IBr2)3
Alex-ID
agm071553314
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,614.68
ų
Cell a
13.7765
Å
Cell b
13.7765
Å
Cell c
13.7765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm(IBr2)3
Nd
8.00 · 16.7%
Tm
4.00 · 8.3%
I
12.00 · 25.0%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0591
eV/atom
Formation energy
-1.6673
eV/atom
Corrected total energy
-194.8481
eV
Raw total energy
-194.8481
eV
Electronic Structure
Indirect band gap
3.0004
eV
Direct band gap
3.0053
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB
Additional Information
Prototype ID
AB2C3D6_637_spg212
Decomposition
NdI3 TmBr3 NdBr3
Computed at
2024-09-09 06:19:34.687779
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: agm071553314).
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 agm071553314
data_agm071553314
_cell_length_a 13.77651
_cell_length_b 13.77651
_cell_length_c 13.77651
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2614.67663
_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 0.96783 0.96783 0.96783 1.00000
Nd2 Nd 0.53217 0.03217 0.46783 1.00000
Nd3 Nd 0.03217 0.46783 0.53217 1.00000
Nd4 Nd 0.46783 0.53217 0.03217 1.00000
Nd5 Nd 0.21783 0.71783 0.78217 1.00000
Nd6 Nd 0.28217 0.28217 0.28217 1.00000
Nd7 Nd 0.71783 0.78217 0.21783 1.00000
Nd8 Nd 0.78217 0.21783 0.71783 1.00000
Tm1 Tm 0.12500 0.12500 0.12500 1.00000
Tm2 Tm 0.37500 0.87500 0.62500 1.00000
Tm3 Tm 0.87500 0.62500 0.37500 1.00000
Tm4 Tm 0.62500 0.37500 0.87500 1.00000
I1 I 0.62500 0.98445 0.26555 1.00000
I2 I 0.87500 0.01555 0.76555 1.00000
I3 I 0.37500 0.48445 0.23445 1.00000
I4 I 0.12500 0.51555 0.73445 1.00000
I5 I 0.26555 0.62500 0.98445 1.00000
I6 I 0.76555 0.87500 0.01555 1.00000
I7 I 0.23445 0.37500 0.48445 1.00000
I8 I 0.73445 0.12500 0.51555 1.00000
I9 I 0.98445 0.26555 0.62500 1.00000
I10 I 0.01555 0.76555 0.87500 1.00000
I11 I 0.48445 0.23445 0.37500 1.00000
I12 I 0.51555 0.73445 0.12500 1.00000
Br1 Br 0.88575 0.42310 0.38433 1.00000
Br2 Br 0.61425 0.57690 0.88433 1.00000
Br3 Br 0.11425 0.92310 0.11567 1.00000
Br4 Br 0.38575 0.07690 0.61567 1.00000
Br5 Br 0.38433 0.88575 0.42310 1.00000
Br6 Br 0.88433 0.61425 0.57690 1.00000
Br7 Br 0.11567 0.11425 0.92310 1.00000
Br8 Br 0.61567 0.38575 0.07690 1.00000
Br9 Br 0.42310 0.38433 0.88575 1.00000
Br10 Br 0.57690 0.88433 0.61425 1.00000
Br11 Br 0.92310 0.11567 0.11425 1.00000
Br12 Br 0.07690 0.61567 0.38575 1.00000
Br13 Br 0.67310 0.63575 0.36567 1.00000
Br14 Br 0.82690 0.36425 0.86567 1.00000
Br15 Br 0.17310 0.86425 0.63433 1.00000
Br16 Br 0.32690 0.13575 0.13433 1.00000
Br17 Br 0.13575 0.13433 0.32690 1.00000
Br18 Br 0.86425 0.63433 0.17310 1.00000
Br19 Br 0.36425 0.86567 0.82690 1.00000
Br20 Br 0.63575 0.36567 0.67310 1.00000
Br21 Br 0.63433 0.17310 0.86425 1.00000
Br22 Br 0.13433 0.32690 0.13575 1.00000
Br23 Br 0.36567 0.67310 0.63575 1.00000
Br24 Br 0.86567 0.82690 0.36425 1.00000
