Nd13Cd58
Alexandria ALEXAlex-ID: agm006226237 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Nd13Cd58
Alex-ID
agm006226237
Elements
2
Sites
142
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
3,429.54
ų
Cell a
15.9330
Å
Cell b
15.9330
Å
Cell c
15.5995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd13Cd58
Nd
26.00 · 18.3%
Cd
116.00 · 81.7%
Energy & Stability
Energy above hull
0.0106
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-266.2309
eV
Raw total energy
-266.2309
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.9127
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A13B58_0_spg194
Decomposition
NdCd11 Nd11Cd45
Computed at
2024-11-10 04:17:16
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: agm006226237).
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 agm006226237
data_agm006226237
_cell_length_a 15.93296
_cell_length_b 15.93296
_cell_length_c 15.59954
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 3429.53779
_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 0.41072 0.20536 0.55260 1.00000
Nd2 Nd 0.87166 0.74333 0.25000 1.00000
Nd3 Nd 0.20536 0.41072 0.05260 1.00000
Nd4 Nd 0.08704 0.54352 0.75000 1.00000
Nd5 Nd 0.79464 0.58928 0.94740 1.00000
Nd6 Nd 0.79464 0.20536 0.55260 1.00000
Nd7 Nd 0.91296 0.45648 0.25000 1.00000
Nd8 Nd 0.79464 0.20536 0.94740 1.00000
Nd9 Nd 0.79464 0.58928 0.55260 1.00000
Nd10 Nd 0.45648 0.91296 0.75000 1.00000
Nd11 Nd 0.12834 0.87166 0.75000 1.00000
Nd12 Nd 0.87166 0.12834 0.25000 1.00000
Nd13 Nd 0.58928 0.79464 0.05260 1.00000
Nd14 Nd 0.58928 0.79464 0.44740 1.00000
Nd15 Nd 0.20536 0.79464 0.44740 1.00000
Nd16 Nd 0.00000 0.00000 0.00000 1.00000
Nd17 Nd 0.45648 0.54352 0.75000 1.00000
Nd18 Nd 0.54352 0.08704 0.25000 1.00000
Nd19 Nd 0.12834 0.25667 0.75000 1.00000
Nd20 Nd 0.74333 0.87166 0.75000 1.00000
Nd21 Nd 0.20536 0.41072 0.44740 1.00000
Nd22 Nd 0.41072 0.20536 0.94740 1.00000
Nd23 Nd 0.00000 0.00000 0.50000 1.00000
Nd24 Nd 0.25667 0.12834 0.25000 1.00000
Nd25 Nd 0.20536 0.79464 0.05260 1.00000
Nd26 Nd 0.54352 0.45648 0.25000 1.00000
Cd1 Cd 0.90747 0.09253 0.65582 1.00000
Cd2 Cd 0.00000 0.19897 0.00000 1.00000
Cd3 Cd 0.63463 0.96394 0.60220 1.00000
Cd4 Cd 0.36537 0.32931 0.39780 1.00000
Cd5 Cd 0.67069 0.63463 0.10220 1.00000
Cd6 Cd 0.60043 0.39957 0.05114 1.00000
Cd7 Cd 0.63463 0.67069 0.89780 1.00000
Cd8 Cd 0.96394 0.63463 0.10220 1.00000
Cd9 Cd 0.20086 0.60043 0.94886 1.00000
Cd10 Cd 0.09253 0.90747 0.34418 1.00000
Cd11 Cd 0.56101 0.12202 0.64612 1.00000
Cd12 Cd 0.81494 0.90747 0.34418 1.00000
Cd13 Cd 0.73299 0.26701 0.75000 1.00000
Cd14 Cd 0.43899 0.87798 0.35388 1.00000
Cd15 Cd 0.32931 0.36537 0.89780 1.00000
Cd16 Cd 0.03606 0.67069 0.89780 1.00000
Cd17 Cd 0.53008 0.76504 0.84187 1.00000
Cd18 Cd 0.80103 0.80103 0.00000 1.00000
Cd19 Cd 0.36537 0.03606 0.39780 1.00000
Cd20 Cd 0.00000 0.19897 0.50000 1.00000
Cd21 Cd 0.91889 0.64264 0.75000 1.00000
Cd22 Cd 0.19897 0.19897 0.50000 1.00000
Cd23 Cd 0.67069 0.03606 0.10220 1.00000
Cd24 Cd 0.60043 0.39957 0.44886 1.00000
Cd25 Cd 0.76504 0.53008 0.34187 1.00000
Cd26 Cd 0.76504 0.53008 0.15813 1.00000
Cd27 Cd 0.96394 0.32931 0.10220 1.00000
Cd28 Cd 0.66667 0.33333 0.59641 1.00000
Cd29 Cd 0.27625 0.91889 0.25000 1.00000
Cd30 Cd 0.46992 0.23496 0.34187 1.00000
Cd31 Cd 0.03606 0.36537 0.60220 1.00000
Cd32 Cd 0.33333 0.66667 0.75000 1.00000
Cd33 Cd 0.72375 0.08111 0.75000 1.00000
Cd34 Cd 0.03606 0.36537 0.89780 1.00000
Cd35 Cd 0.80103 0.00000 0.50000 1.00000
Cd36 Cd 0.60043 0.20086 0.44886 1.00000
Cd37 Cd 0.67069 0.03606 0.39780 1.00000
Cd38 Cd 0.35736 0.08111 0.75000 1.00000
Cd39 Cd 0.91889 0.27625 0.75000 1.00000
Cd40 Cd 0.00000 0.80103 0.00000 1.00000
Cd41 Cd 0.43899 0.56101 0.14612 1.00000
Cd42 Cd 0.12202 0.56101 0.35388 1.00000
Cd43 Cd 0.50000 0.00000 0.50000 1.00000
Cd44 Cd 0.90747 0.81494 0.84418 1.00000
Cd45 Cd 0.09253 0.18506 0.15582 1.00000
Cd46 Cd 0.03606 0.67069 0.60220 1.00000
Cd47 Cd 0.32931 0.36537 0.60220 1.00000
Cd48 Cd 0.56101 0.12202 0.85388 1.00000
Cd49 Cd 0.20086 0.60043 0.55114 1.00000
Cd50 Cd 0.63463 0.67069 0.60220 1.00000
Cd51 Cd 0.43899 0.56101 0.35388 1.00000
Cd52 Cd 0.00000 0.00000 0.25000 1.00000
Cd53 Cd 0.60043 0.20086 0.05114 1.00000
Cd54 Cd 0.79914 0.39957 0.44886 1.00000
Cd55 Cd 0.73299 0.46599 0.75000 1.00000
Cd56 Cd 0.39957 0.79914 0.94886 1.00000
Cd57 Cd 0.66667 0.33333 0.90359 1.00000
Cd58 Cd 0.23496 0.46992 0.84187 1.00000
Cd59 Cd 0.76504 0.23496 0.15813 1.00000
Cd60 Cd 0.27625 0.35736 0.25000 1.00000
Cd61 Cd 0.39957 0.60043 0.55114 1.00000
Cd62 Cd 0.36537 0.03606 0.10220 1.00000
Cd63 Cd 0.76504 0.23496 0.34187 1.00000
Cd64 Cd 0.81494 0.90747 0.15582 1.00000
Cd65 Cd 0.32931 0.96394 0.89780 1.00000
Cd66 Cd 0.87798 0.43899 0.85388 1.00000
Cd67 Cd 0.90747 0.81494 0.65582 1.00000
Cd68 Cd 0.12202 0.56101 0.14612 1.00000
Cd69 Cd 0.96394 0.32931 0.39780 1.00000
Cd70 Cd 0.64264 0.72375 0.25000 1.00000
Cd71 Cd 0.56101 0.43899 0.85388 1.00000
Cd72 Cd 0.46992 0.23496 0.15813 1.00000
Cd73 Cd 0.80103 0.80103 0.50000 1.00000
Cd74 Cd 0.00000 0.00000 0.75000 1.00000
Cd75 Cd 0.18506 0.09253 0.65582 1.00000
Cd76 Cd 0.19897 0.19897 0.00000 1.00000
Cd77 Cd 0.19897 0.00000 0.50000 1.00000
Cd78 Cd 0.08111 0.35736 0.25000 1.00000
Cd79 Cd 0.67069 0.63463 0.39780 1.00000
Cd80 Cd 0.53008 0.76504 0.65813 1.00000
Cd81 Cd 0.79914 0.39957 0.05114 1.00000
Cd82 Cd 0.36537 0.32931 0.10220 1.00000
Cd83 Cd 0.23496 0.76504 0.84187 1.00000
Cd84 Cd 0.66667 0.33333 0.25000 1.00000
Cd85 Cd 0.43899 0.87798 0.14612 1.00000
Cd86 Cd 0.50000 0.50000 0.00000 1.00000
Cd87 Cd 0.00000 0.50000 0.50000 1.00000
Cd88 Cd 0.23496 0.76504 0.65813 1.00000
Cd89 Cd 0.33333 0.66667 0.40359 1.00000
Cd90 Cd 0.19897 0.00000 0.00000 1.00000
Cd91 Cd 0.08111 0.72375 0.25000 1.00000
Cd92 Cd 0.00000 0.80103 0.50000 1.00000
Cd93 Cd 0.63463 0.96394 0.89780 1.00000
Cd94 Cd 0.50000 0.50000 0.50000 1.00000
Cd95 Cd 0.18506 0.09253 0.84418 1.00000
Cd96 Cd 0.53401 0.26701 0.75000 1.00000
Cd97 Cd 0.09253 0.90747 0.15582 1.00000
Cd98 Cd 0.90747 0.09253 0.84418 1.00000
Cd99 Cd 0.56101 0.43899 0.64612 1.00000
Cd100 Cd 0.35736 0.27625 0.75000 1.00000
Cd101 Cd 0.26701 0.73299 0.25000 1.00000
Cd102 Cd 0.96394 0.63463 0.39780 1.00000
Cd103 Cd 0.33333 0.66667 0.09641 1.00000
Cd104 Cd 0.26701 0.53401 0.25000 1.00000
Cd105 Cd 0.80103 0.00000 0.00000 1.00000
Cd106 Cd 0.64264 0.91889 0.25000 1.00000
Cd107 Cd 0.50000 0.00000 0.00000 1.00000
Cd108 Cd 0.87798 0.43899 0.64612 1.00000
Cd109 Cd 0.32931 0.96394 0.60220 1.00000
Cd110 Cd 0.00000 0.50000 0.00000 1.00000
Cd111 Cd 0.09253 0.18506 0.34418 1.00000
Cd112 Cd 0.39957 0.60043 0.94886 1.00000
Cd113 Cd 0.23496 0.46992 0.65813 1.00000
Cd114 Cd 0.72375 0.64264 0.75000 1.00000
Cd115 Cd 0.39957 0.79914 0.55114 1.00000
Cd116 Cd 0.46599 0.73299 0.25000 1.00000
