Nd4AlSbS9
Alexandria ALEXAlex-ID: agm022305745 · 空间群: Cc (#9)
基础信息
化学式
Nd4AlSbS9
Alex-ID
agm022305745
元素数
4
位点数
60
空间群
Cc (#9)
晶系
monoclinic
体积
1,435.43
ų
晶胞参数 a
10.1836
Å
晶胞参数 b
10.1836
Å
晶胞参数 c
13.8459
Å
α 角
89.58
°
β 角
90.42
°
γ 角
91.33
°
组成
元素组成（原子分数）
组成信息
化学式
Nd4AlSbS9
Nd
16.00 · 26.7%
Al
4.00 · 6.7%
Sb
4.00 · 6.7%
S
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0020
eV/atom
形成能
-2.0086
eV/atom
校正后总能量
-376.9360
eV
原始总能量
-353.0514
eV
电子结构
间接带隙
2.2384
eV
直接带隙
2.2602
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABC4D9_0_spg41
分解产物
Nd3AlS6 Nd(SbS2)3 Nd2S3
计算时间
2024-12-30 23:04:41
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: agm022305745).
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 agm022305745
data_agm022305745
_cell_length_a 10.18360
_cell_length_b 10.18360
_cell_length_c 13.84585
_cell_angle_alpha 89.58004
_cell_angle_beta 90.41996
_cell_angle_gamma 91.32755
_cell_volume 1435.43255
_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 0.86895 0.41252 0.18519 1.00000
Nd2 Nd 0.09114 0.62392 0.81220 1.00000
Nd3 Nd 0.37608 0.90886 0.31220 1.00000
Nd4 Nd 0.58748 0.13105 0.68519 1.00000
Nd5 Nd 0.66776 0.18306 0.40033 1.00000
Nd6 Nd 0.31673 0.83664 0.59989 1.00000
Nd7 Nd 0.16336 0.68327 0.09989 1.00000
Nd8 Nd 0.81694 0.33224 0.90033 1.00000
Nd9 Nd 0.37070 0.45381 0.32398 1.00000
Nd10 Nd 0.04021 0.12237 0.68756 1.00000
Nd11 Nd 0.87763 0.95979 0.18756 1.00000
Nd12 Nd 0.54619 0.62930 0.82398 1.00000
Nd13 Nd 0.54782 0.18086 0.10612 1.00000
Nd14 Nd 0.33390 0.94661 0.89487 1.00000
Nd15 Nd 0.05339 0.66610 0.39487 1.00000
Nd16 Nd 0.81914 0.45218 0.60612 1.00000
Al1 Al 0.61093 0.66991 0.09364 1.00000
Al2 Al 0.81993 0.88064 0.90719 1.00000
Al3 Al 0.11936 0.18007 0.40719 1.00000
Al4 Al 0.33009 0.38907 0.59364 1.00000
Sb1 Sb 0.67878 0.66559 0.38554 1.00000
Sb2 Sb 0.84061 0.82482 0.61111 1.00000
Sb3 Sb 0.17518 0.15939 0.11111 1.00000
Sb4 Sb 0.33441 0.32122 0.88554 1.00000
S1 S 0.83569 0.48253 0.40042 1.00000
S2 S 0.01692 0.66157 0.59928 1.00000
S3 S 0.33843 0.98308 0.09928 1.00000
S4 S 0.51747 0.16431 0.90042 1.00000
S5 S 0.32772 0.34748 0.07847 1.00000
S6 S 0.15277 0.15936 0.91684 1.00000
S7 S 0.84064 0.84723 0.41684 1.00000
S8 S 0.65252 0.67228 0.57847 1.00000
S9 S 0.78666 0.68390 0.19790 1.00000
S10 S 0.82140 0.71144 0.79856 1.00000
S11 S 0.28856 0.17860 0.29856 1.00000
S12 S 0.31610 0.21334 0.69790 1.00000
S13 S 0.42853 0.67559 0.18902 1.00000
S14 S 0.81677 0.06762 0.81386 1.00000
S15 S 0.93238 0.18323 0.31386 1.00000
S16 S 0.32441 0.57147 0.68902 1.00000
S17 S 0.15356 0.37719 0.48777 1.00000
S18 S 0.62281 0.84644 0.98777 1.00000
S19 S 0.51317 0.37967 0.50077 1.00000
S20 S 0.12040 0.00469 0.50882 1.00000
S21 S 0.99531 0.87960 0.00882 1.00000
S22 S 0.62033 0.48683 0.00077 1.00000
S23 S 0.32265 0.68833 0.43138 1.00000
S24 S 0.81450 0.18280 0.57163 1.00000
S25 S 0.81720 0.18550 0.07163 1.00000
S26 S 0.31167 0.67735 0.93138 1.00000
S27 S 0.11825 0.49664 0.24510 1.00000
S28 S 0.99931 0.37887 0.75058 1.00000
S29 S 0.62113 0.00069 0.25058 1.00000
S30 S 0.50336 0.88175 0.74510 1.00000
S31 S 0.49591 0.00613 0.49862 1.00000
S32 S 0.99387 0.50409 0.99862 1.00000
S33 S 0.60667 0.36179 0.24990 1.00000
S34 S 0.14328 0.88745 0.75445 1.00000
S35 S 0.11255 0.85672 0.25445 1.00000
S36 S 0.63821 0.39333 0.74990 1.00000
