Rb4Nd6CoBr14
Alexandria ALEXAlex-ID: agm021190094 · Space group: P4/mnc (#128)
Basic Information
Formula
Rb4Nd6CoBr14
Alex-ID
agm021190094
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
1,974.44
ų
Cell a
9.5869
Å
Cell b
9.5869
Å
Cell c
21.4828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Nd6CoBr14
Rb
8.00 · 16.0%
Nd
12.00 · 24.0%
Co
2.00 · 4.0%
Br
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6399
eV/atom
Corrected total energy
-208.0043
eV
Raw total energy
-208.0043
eV
Electronic Structure
Indirect band gap
0.1326
eV
Direct band gap
0.2339
eV
DOS at Fermi level
9.9426
Total magnetisation
1.8043
μB
Additional Information
Prototype ID
AB4C6D14_2_spg128
Decomposition
Rb4Nd6CoBr14
Computed at
2024-09-14 18:10:30.653205
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: agm021190094).
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 agm021190094
data_agm021190094
_cell_length_a 9.58686
_cell_length_b 9.58686
_cell_length_c 21.48283
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1974.44134
_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
Rb1 Rb 0.67104 0.17104 0.25000 1.00000
Rb2 Rb 0.32896 0.82896 0.75000 1.00000
Rb3 Rb 0.32896 0.82896 0.25000 1.00000
Rb4 Rb 0.82896 0.67104 0.75000 1.00000
Rb5 Rb 0.17104 0.32896 0.75000 1.00000
Rb6 Rb 0.17104 0.32896 0.25000 1.00000
Rb7 Rb 0.82896 0.67104 0.25000 1.00000
Rb8 Rb 0.67104 0.17104 0.75000 1.00000
Nd1 Nd 0.50000 0.50000 0.12124 1.00000
Nd2 Nd 0.40121 0.22526 0.00000 1.00000
Nd3 Nd 0.00000 0.00000 0.62124 1.00000
Nd4 Nd 0.09879 0.72526 0.50000 1.00000
Nd5 Nd 0.90121 0.27474 0.50000 1.00000
Nd6 Nd 0.72526 0.90121 0.50000 1.00000
Nd7 Nd 0.22526 0.59879 0.00000 1.00000
Nd8 Nd 0.27474 0.09879 0.50000 1.00000
Nd9 Nd 0.59879 0.77474 0.00000 1.00000
Nd10 Nd 0.50000 0.50000 0.87876 1.00000
Nd11 Nd 0.77474 0.40121 0.00000 1.00000
Nd12 Nd 0.00000 0.00000 0.37876 1.00000
Co1 Co 0.00000 0.00000 0.50000 1.00000
Co2 Co 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.26502 1.00000
Br2 Br 0.70069 0.90117 0.36064 1.00000
Br3 Br 0.59883 0.79931 0.13936 1.00000
Br4 Br 0.40117 0.20069 0.13936 1.00000
Br5 Br 0.29931 0.09883 0.63936 1.00000
Br6 Br 0.81132 0.59851 0.50000 1.00000
Br7 Br 0.20069 0.59883 0.86064 1.00000
Br8 Br 0.40117 0.20069 0.86064 1.00000
Br9 Br 0.00000 0.00000 0.23498 1.00000
Br10 Br 0.09883 0.70069 0.36064 1.00000
Br11 Br 0.09851 0.31132 0.00000 1.00000
Br12 Br 0.90149 0.68868 0.00000 1.00000
Br13 Br 0.90117 0.29931 0.36064 1.00000
Br14 Br 0.70069 0.90117 0.63936 1.00000
Br15 Br 0.79931 0.40117 0.86064 1.00000
Br16 Br 0.31132 0.90149 0.00000 1.00000
Br17 Br 0.59851 0.18868 0.50000 1.00000
Br18 Br 0.68868 0.09851 0.00000 1.00000
Br19 Br 0.18868 0.40149 0.50000 1.00000
Br20 Br 0.20069 0.59883 0.13936 1.00000
Br21 Br 0.00000 0.00000 0.76502 1.00000
Br22 Br 0.90117 0.29931 0.63936 1.00000
Br23 Br 0.29931 0.09883 0.36064 1.00000
Br24 Br 0.09883 0.70069 0.63936 1.00000
Br25 Br 0.40149 0.81132 0.50000 1.00000
Br26 Br 0.79931 0.40117 0.13936 1.00000
Br27 Br 0.59883 0.79931 0.86064 1.00000
Br28 Br 0.50000 0.50000 0.73498 1.00000
