Nd3GeS6Cl
Alexandria ALEXAlex-ID: agm021978430 · Space group: Pnma (#62)
Basic Information
Formula
Nd3GeS6Cl
Alex-ID
agm021978430
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,198.44
ų
Cell a
10.5001
Å
Cell b
12.7185
Å
Cell c
16.4620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd3GeS6Cl
Nd
24.00 · 27.3%
Ge
8.00 · 9.1%
S
48.00 · 54.5%
Cl
8.00 · 9.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0487
eV/atom
Corrected total energy
-539.9083
eV
Raw total energy
-508.0622
eV
Electronic Structure
Indirect band gap
2.3038
eV
Direct band gap
2.3275
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_10_spg62
Decomposition
Nd3GeS6Cl
Computed at
2024-10-26 05:39:05.342411
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: agm021978430).
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 agm021978430
data_agm021978430
_cell_length_a 10.50013
_cell_length_b 12.71854
_cell_length_c 16.46198
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2198.43640
_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 0.25000 0.37790 0.63859 1.00000
Nd2 Nd 0.96449 0.61821 0.88842 1.00000
Nd3 Nd 0.25000 0.11596 0.12401 1.00000
Nd4 Nd 0.46449 0.38179 0.11158 1.00000
Nd5 Nd 0.25000 0.87790 0.86141 1.00000
Nd6 Nd 0.53551 0.61821 0.88842 1.00000
Nd7 Nd 0.25000 0.61596 0.37599 1.00000
Nd8 Nd 0.54322 0.31191 0.40583 1.00000
Nd9 Nd 0.04322 0.68809 0.59417 1.00000
Nd10 Nd 0.95678 0.31191 0.40583 1.00000
Nd11 Nd 0.45678 0.18809 0.90583 1.00000
Nd12 Nd 0.95678 0.81191 0.09417 1.00000
Nd13 Nd 0.45678 0.68809 0.59417 1.00000
Nd14 Nd 0.03551 0.38179 0.11158 1.00000
Nd15 Nd 0.96449 0.11821 0.61158 1.00000
Nd16 Nd 0.53551 0.11821 0.61158 1.00000
Nd17 Nd 0.75000 0.12210 0.13859 1.00000
Nd18 Nd 0.04322 0.18809 0.90583 1.00000
Nd19 Nd 0.46449 0.88179 0.38842 1.00000
Nd20 Nd 0.03551 0.88179 0.38842 1.00000
Nd21 Nd 0.75000 0.88404 0.87599 1.00000
Nd22 Nd 0.54322 0.81191 0.09417 1.00000
Nd23 Nd 0.75000 0.38404 0.62401 1.00000
Nd24 Nd 0.75000 0.62210 0.36141 1.00000
Ge1 Ge 0.25000 0.33614 0.27826 1.00000
Ge2 Ge 0.25000 0.83614 0.22174 1.00000
Ge3 Ge 0.75000 0.16386 0.77826 1.00000
Ge4 Ge 0.25000 0.61901 0.75780 1.00000
Ge5 Ge 0.75000 0.88099 0.25780 1.00000
Ge6 Ge 0.75000 0.66386 0.72174 1.00000
Ge7 Ge 0.25000 0.11901 0.74220 1.00000
Ge8 Ge 0.75000 0.38099 0.24220 1.00000
S1 S 0.75000 0.01776 0.70469 1.00000
S2 S 0.00998 0.34171 0.56889 1.00000
S3 S 0.75000 0.61447 0.59268 1.00000
S4 S 0.25000 0.06427 0.95239 1.00000
S5 S 0.57604 0.97242 0.22760 1.00000
S6 S 0.50998 0.65829 0.43111 1.00000
S7 S 0.25000 0.98224 0.29531 1.00000
S8 S 0.41526 0.73648 0.25567 1.00000
S9 S 0.99002 0.15829 0.06889 1.00000
S10 S 0.49002 0.34171 0.56889 1.00000
S11 S 0.75000 0.68823 0.97012 1.00000
S12 S 0.25000 0.56427 0.54761 1.00000
S13 S 0.25000 0.48224 0.20469 1.00000
S14 S 0.08474 0.23648 0.24433 1.00000
S15 S 0.42396 0.52758 0.72760 1.00000
S16 S 0.25000 0.77689 0.69509 1.00000
S17 S 0.75000 0.22311 0.30491 1.00000
S18 S 0.75000 0.35243 0.10914 1.00000
S19 S 0.75000 0.85243 0.39086 1.00000
S20 S 0.07604 0.52758 0.72760 1.00000
S21 S 0.25000 0.64757 0.89086 1.00000
S22 S 0.75000 0.18823 0.52988 1.00000
S23 S 0.92396 0.47242 0.27240 1.00000
S24 S 0.08474 0.73648 0.25567 1.00000
S25 S 0.99002 0.65829 0.43111 1.00000
S26 S 0.75000 0.43573 0.45239 1.00000
S27 S 0.75000 0.11447 0.90732 1.00000
S28 S 0.25000 0.14757 0.60914 1.00000
S29 S 0.50998 0.15829 0.06889 1.00000
S30 S 0.25000 0.88553 0.09268 1.00000
S31 S 0.25000 0.38553 0.40732 1.00000
S32 S 0.92396 0.97242 0.22760 1.00000
S33 S 0.25000 0.81177 0.47012 1.00000
S34 S 0.00998 0.84171 0.93111 1.00000
S35 S 0.42396 0.02758 0.77240 1.00000
S36 S 0.58474 0.26352 0.74433 1.00000
S37 S 0.41526 0.23648 0.24433 1.00000
S38 S 0.58474 0.76352 0.75567 1.00000
S39 S 0.75000 0.93573 0.04761 1.00000
S40 S 0.07604 0.02758 0.77240 1.00000
S41 S 0.25000 0.27689 0.80491 1.00000
S42 S 0.91526 0.26352 0.74433 1.00000
S43 S 0.49002 0.84171 0.93111 1.00000
S44 S 0.57604 0.47242 0.27240 1.00000
S45 S 0.91526 0.76352 0.75567 1.00000
S46 S 0.75000 0.51776 0.79531 1.00000
S47 S 0.25000 0.31177 0.02988 1.00000
S48 S 0.75000 0.72311 0.19509 1.00000
Cl1 Cl 0.95986 0.89700 0.55999 1.00000
Cl2 Cl 0.54014 0.39700 0.94001 1.00000
Cl3 Cl 0.54014 0.89700 0.55999 1.00000
Cl4 Cl 0.04014 0.10300 0.44001 1.00000
Cl5 Cl 0.95986 0.39700 0.94001 1.00000
Cl6 Cl 0.45986 0.10300 0.44001 1.00000
Cl7 Cl 0.04014 0.60300 0.05999 1.00000
Cl8 Cl 0.45986 0.60300 0.05999 1.00000
