NdCd6
Alexandria ALEXAlex-ID: agm005285050 · Space group: Immm (#71)
Basic Information
Formula
NdCd6
Alex-ID
agm005285050
Elements
2
Sites
84
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,996.55
ų
Cell a
13.7402
Å
Cell b
13.7402
Å
Cell c
13.7402
Å
α angle
110.14
°
β angle
109.60
°
γ angle
108.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdCd6
Nd
12.00 · 14.3%
Cd
72.00 · 85.7%
Energy & Stability
Energy above hull
0.0006
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-141.2860
eV
Raw total energy
-141.2860
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
23.8681
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6_30_spg71
Decomposition
NdCd11 Nd11Cd45
Computed at
2023-03-17 09:20:49.114260
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: agm005285050).
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 agm005285050
data_agm005285050
_cell_length_a 13.74016
_cell_length_b 13.74016
_cell_length_c 13.74016
_cell_angle_alpha 110.14139
_cell_angle_beta 109.60167
_cell_angle_gamma 108.67399
_cell_volume 1996.55433
_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 0.80625 0.50715 0.70090 1.00000
Nd2 Nd 0.19375 0.49285 0.29910 1.00000
Nd3 Nd 0.19375 0.89465 0.70090 1.00000
Nd4 Nd 0.80625 0.10535 0.29910 1.00000
Nd5 Nd 0.11119 0.30328 0.80791 1.00000
Nd6 Nd 0.88881 0.69672 0.19209 1.00000
Nd7 Nd 0.49537 0.30328 0.19209 1.00000
Nd8 Nd 0.50463 0.69672 0.80791 1.00000
Nd9 Nd 0.29868 0.18635 0.48503 1.00000
Nd10 Nd 0.70132 0.81365 0.51497 1.00000
Nd11 Nd 0.29868 0.81365 0.11234 1.00000
Nd12 Nd 0.70132 0.18635 0.88766 1.00000
Cd1 Cd 0.99748 0.67557 0.00065 1.00000
Cd2 Cd 0.32508 0.32443 0.32191 1.00000
Cd3 Cd 0.00252 0.00317 0.67809 1.00000
Cd4 Cd 0.67492 0.99683 0.99935 1.00000
Cd5 Cd 0.00252 0.32443 0.99935 1.00000
Cd6 Cd 0.67492 0.67557 0.67809 1.00000
Cd7 Cd 0.99748 0.99683 0.32191 1.00000
Cd8 Cd 0.32508 0.00317 0.00065 1.00000
Cd9 Cd 0.78058 0.45276 0.91848 1.00000
Cd10 Cd 0.46572 0.54724 0.32782 1.00000
Cd11 Cd 0.21942 0.13790 0.67218 1.00000
Cd12 Cd 0.53428 0.86210 0.08152 1.00000
Cd13 Cd 0.85963 0.08639 0.54729 1.00000
Cd14 Cd 0.14037 0.68766 0.22676 1.00000
Cd15 Cd 0.53910 0.31234 0.45271 1.00000
Cd16 Cd 0.46090 0.91361 0.77324 1.00000
Cd17 Cd 0.31594 0.45807 0.53796 1.00000
Cd18 Cd 0.92011 0.77798 0.46204 1.00000
Cd19 Cd 0.07989 0.54193 0.85787 1.00000
Cd20 Cd 0.68406 0.22202 0.14213 1.00000
Cd21 Cd 0.21942 0.54724 0.08152 1.00000
Cd22 Cd 0.53428 0.45276 0.67218 1.00000
Cd23 Cd 0.78058 0.86210 0.32782 1.00000
Cd24 Cd 0.46572 0.13790 0.91848 1.00000
Cd25 Cd 0.14037 0.91361 0.45271 1.00000
Cd26 Cd 0.85963 0.31234 0.77324 1.00000
Cd27 Cd 0.46090 0.68766 0.54729 1.00000
Cd28 Cd 0.53910 0.08639 0.22676 1.00000
Cd29 Cd 0.68406 0.54193 0.46204 1.00000
Cd30 Cd 0.07989 0.22202 0.53796 1.00000
Cd31 Cd 0.92011 0.45807 0.14213 1.00000
Cd32 Cd 0.31594 0.77798 0.85787 1.00000
Cd33 Cd 0.73920 0.64332 0.90412 1.00000
Cd34 Cd 0.26080 0.35668 0.09588 1.00000
Cd35 Cd 0.26080 0.16492 0.90412 1.00000
Cd36 Cd 0.73920 0.83508 0.09588 1.00000
Cd37 Cd 0.86425 0.08999 0.77426 1.00000
Cd38 Cd 0.13575 0.91001 0.22574 1.00000
Cd39 Cd 0.31572 0.08999 0.22574 1.00000
Cd40 Cd 0.68428 0.91001 0.77426 1.00000
Cd41 Cd 0.09391 0.23916 0.33307 1.00000
Cd42 Cd 0.90609 0.76084 0.66693 1.00000
Cd43 Cd 0.09391 0.76084 0.85475 1.00000
Cd44 Cd 0.90609 0.23916 0.14525 1.00000
Cd45 Cd 0.59513 0.24474 0.64961 1.00000
Cd46 Cd 0.40487 0.75526 0.35039 1.00000
Cd47 Cd 0.40487 0.05447 0.64961 1.00000
Cd48 Cd 0.59513 0.94553 0.35039 1.00000
Cd49 Cd 0.94502 0.35044 0.59458 1.00000
Cd50 Cd 0.05498 0.64956 0.40542 1.00000
Cd51 Cd 0.75586 0.35044 0.40542 1.00000
Cd52 Cd 0.24414 0.64956 0.59458 1.00000
Cd53 Cd 0.34675 0.40228 0.74903 1.00000
Cd54 Cd 0.65325 0.59772 0.25097 1.00000
Cd55 Cd 0.34675 0.59772 0.94448 1.00000
Cd56 Cd 0.65325 0.40228 0.05552 1.00000
Cd57 Cd 0.58795 0.58795 0.00000 1.00000
Cd58 Cd 0.41205 0.41205 0.00000 1.00000
Cd59 Cd 0.59661 0.00000 0.59661 1.00000
Cd60 Cd 0.40339 0.00000 0.40339 1.00000
Cd61 Cd 0.00000 0.40411 0.40411 1.00000
Cd62 Cd 0.00000 0.59589 0.59589 1.00000
Cd63 Cd 0.50000 0.30603 0.80603 1.00000
Cd64 Cd 0.50000 0.69397 0.19397 1.00000
Cd65 Cd 0.69570 0.19570 0.50000 1.00000
Cd66 Cd 0.30430 0.80430 0.50000 1.00000
Cd67 Cd 0.19247 0.50000 0.69247 1.00000
Cd68 Cd 0.80753 0.50000 0.30753 1.00000
Cd69 Cd 0.91365 0.82366 0.91000 1.00000
Cd70 Cd 0.08635 0.17634 0.09000 1.00000
Cd71 Cd 0.08635 0.99635 0.91000 1.00000
Cd72 Cd 0.91365 0.00365 0.09000 1.00000
