NdS6
Alexandria ALEXAlex-ID: agm079068340 · 空间群: I4_1/acd (#142)
基础信息
化学式
NdS6
Alex-ID
agm079068340
元素数
2
位点数
56
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
1,381.88
ų
晶胞参数 a
12.9675
Å
晶胞参数 b
12.9675
Å
晶胞参数 c
11.7979
Å
α 角
62.95
°
β 角
117.05
°
γ 角
80.07
°
组成
元素组成（原子分数）
组成信息
化学式
NdS6
Nd
8.00 · 14.3%
S
48.00 · 85.7%
能量与稳定性
凸包上方能量
0.1745
eV/atom
形成能
-1.0819
eV/atom
校正后总能量
-296.8802
eV
原始总能量
-265.0341
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0207
eV
费米能级态密度
32.5993
总磁矩
0.0002
μB
其他信息
原型 ID
AB6_475_spg142
分解产物
NdS2 NdS18
计算时间
2025-01-10 10:23:54
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079068340).
文献引用
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}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm079068340
data_agm079068340
_cell_length_a 12.96749
_cell_length_b 12.96749
_cell_length_c 11.79786
_cell_angle_alpha 62.94543
_cell_angle_beta 117.05457
_cell_angle_gamma 80.07229
_cell_volume 1381.87604
_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 0.99979 0.25032 0.00035 1.00000
Nd2 Nd 0.74968 0.00021 0.50035 1.00000
Nd3 Nd 0.24985 0.50034 0.50007 1.00000
Nd4 Nd 0.49966 0.75015 0.00007 1.00000
Nd5 Nd 0.24974 0.50010 0.00010 1.00000
Nd6 Nd 0.99984 0.25020 0.50044 1.00000
Nd7 Nd 0.49990 0.75026 0.50010 1.00000
Nd8 Nd 0.74980 0.00016 0.00044 1.00000
S1 S 0.98171 0.02437 0.02316 1.00000
S2 S 0.70872 0.79722 0.68544 1.00000
S3 S 0.77390 0.23213 0.97768 1.00000
S4 S 0.54680 0.95928 0.31517 1.00000
S5 S 0.26765 0.72651 0.31488 1.00000
S6 S 0.54064 0.95312 0.02300 1.00000
S7 S 0.47607 0.51801 0.68537 1.00000
S8 S 0.70275 0.79117 0.97722 1.00000
S9 S 0.76787 0.22610 0.47768 1.00000
S10 S 0.04072 0.45320 0.81517 1.00000
S11 S 0.97563 0.01829 0.52316 1.00000
S12 S 0.20278 0.29128 0.18544 1.00000
S13 S 0.48199 0.52393 0.18537 1.00000
S14 S 0.20883 0.29725 0.47722 1.00000
S15 S 0.27349 0.73235 0.81488 1.00000
S16 S 0.04688 0.45936 0.52300 1.00000
S17 S 0.49902 0.24658 0.20365 1.00000
S18 S 0.04593 0.19985 0.80013 1.00000
S19 S 0.99600 0.74938 0.79673 1.00000
S20 S 0.94957 0.29602 0.20102 1.00000
S21 S 0.75061 0.50391 0.20093 1.00000
S22 S 0.20407 0.55056 0.20355 1.00000
S23 S 0.25332 0.00092 0.79965 1.00000
S24 S 0.30022 0.45425 0.79682 1.00000
S25 S 0.25062 0.00400 0.29673 1.00000
S26 S 0.70398 0.05043 0.70102 1.00000
S27 S 0.75342 0.50098 0.70365 1.00000
S28 S 0.80015 0.95407 0.30013 1.00000
S29 S 0.99908 0.74668 0.29965 1.00000
S30 S 0.54575 0.69978 0.29682 1.00000
S31 S 0.49609 0.24939 0.70093 1.00000
S32 S 0.44944 0.79593 0.70355 1.00000
S33 S 0.83963 0.59745 0.11496 1.00000
S34 S 0.47510 0.46202 0.87814 1.00000
S35 S 0.34690 0.08980 0.88591 1.00000
S36 S 0.21157 0.72558 0.12206 1.00000
S37 S 0.41009 0.15304 0.12207 1.00000
S38 S 0.77453 0.28852 0.11501 1.00000
S39 S 0.90247 0.66041 0.87824 1.00000
S40 S 0.03807 0.02499 0.88582 1.00000
S41 S 0.91020 0.65310 0.38591 1.00000
S42 S 0.27442 0.78843 0.62206 1.00000
S43 S 0.40255 0.16037 0.61496 1.00000
S44 S 0.53798 0.52490 0.37814 1.00000
S45 S 0.33959 0.09753 0.37824 1.00000
S46 S 0.97501 0.96193 0.38582 1.00000
S47 S 0.84696 0.58991 0.62207 1.00000
S48 S 0.71148 0.22547 0.61501 1.00000
