Tb2Nd(Cl2F)3
Alexandria ALEXAlex-ID: agm071536748 · Space group: P4_332 (#212)
Basic Information
Formula
Tb2Nd(Cl2F)3
Alex-ID
agm071536748
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,304.93
ų
Cell a
10.9277
Å
Cell b
10.9277
Å
Cell c
10.9277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd(Cl2F)3
Tb
8.00 · 16.7%
Nd
4.00 · 8.3%
Cl
24.00 · 50.0%
F
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0741
eV/atom
Formation energy
-3.2435
eV/atom
Corrected total energy
-258.9753
eV
Raw total energy
-258.9753
eV
Electronic Structure
Indirect band gap
4.7749
eV
Direct band gap
4.7749
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C3D6_637_spg212
Decomposition
TbCl3 NdCl3 TbF3
Computed at
2024-09-09 23:41:19.798881
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: agm071536748).
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 agm071536748
data_agm071536748
_cell_length_a 10.92770
_cell_length_b 10.92770
_cell_length_c 10.92770
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1304.92741
_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
Tb1 Tb 0.45502 0.45502 0.45502 1.00000
Tb2 Tb 0.04498 0.54498 0.95502 1.00000
Tb3 Tb 0.54498 0.95502 0.04498 1.00000
Tb4 Tb 0.95502 0.04498 0.54498 1.00000
Tb5 Tb 0.70502 0.20502 0.29498 1.00000
Tb6 Tb 0.79498 0.79498 0.79498 1.00000
Tb7 Tb 0.20502 0.29498 0.70502 1.00000
Tb8 Tb 0.29498 0.70502 0.20502 1.00000
Nd1 Nd 0.12500 0.12500 0.12500 1.00000
Nd2 Nd 0.37500 0.87500 0.62500 1.00000
Nd3 Nd 0.87500 0.62500 0.37500 1.00000
Nd4 Nd 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.62024 0.37956 0.62427 1.00000
Cl2 Cl 0.87976 0.62044 0.12427 1.00000
Cl3 Cl 0.37976 0.87956 0.87573 1.00000
Cl4 Cl 0.12024 0.12044 0.37573 1.00000
Cl5 Cl 0.62427 0.62024 0.37956 1.00000
Cl6 Cl 0.12427 0.87976 0.62044 1.00000
Cl7 Cl 0.87573 0.37976 0.87956 1.00000
Cl8 Cl 0.37573 0.12024 0.12044 1.00000
Cl9 Cl 0.37956 0.62427 0.62024 1.00000
Cl10 Cl 0.62044 0.12427 0.87976 1.00000
Cl11 Cl 0.87956 0.87573 0.37976 1.00000
Cl12 Cl 0.12044 0.37573 0.12024 1.00000
Cl13 Cl 0.62956 0.37024 0.12573 1.00000
Cl14 Cl 0.87044 0.62976 0.62573 1.00000
Cl15 Cl 0.12956 0.12976 0.87427 1.00000
Cl16 Cl 0.37044 0.87024 0.37427 1.00000
Cl17 Cl 0.87024 0.37427 0.37044 1.00000
Cl18 Cl 0.12976 0.87427 0.12956 1.00000
Cl19 Cl 0.62976 0.62573 0.87044 1.00000
Cl20 Cl 0.37024 0.12573 0.62956 1.00000
Cl21 Cl 0.87427 0.12956 0.12976 1.00000
Cl22 Cl 0.37427 0.37044 0.87024 1.00000
Cl23 Cl 0.12573 0.62956 0.37024 1.00000
Cl24 Cl 0.62573 0.87044 0.62976 1.00000
F1 F 0.62500 0.03996 0.21004 1.00000
F2 F 0.87500 0.96004 0.71004 1.00000
F3 F 0.37500 0.53996 0.28996 1.00000
F4 F 0.12500 0.46004 0.78996 1.00000
F5 F 0.21004 0.62500 0.03996 1.00000
F6 F 0.71004 0.87500 0.96004 1.00000
F7 F 0.28996 0.37500 0.53996 1.00000
F8 F 0.78996 0.12500 0.46004 1.00000
F9 F 0.03996 0.21004 0.62500 1.00000
F10 F 0.96004 0.71004 0.87500 1.00000
F11 F 0.53996 0.28996 0.37500 1.00000
F12 F 0.46004 0.78996 0.12500 1.00000
