Nd4InSbS9
Alexandria ALEXAlex-ID: agm005282026 · 空间群: P4_32_12 (#96)
基础信息
化学式
Nd4InSbS9
Alex-ID
agm005282026
元素数
4
位点数
120
空间群
P4_32_12 (#96)
晶系
tetragonal
体积
2,940.07
ų
晶胞参数 a
10.2338
Å
晶胞参数 b
10.2338
Å
晶胞参数 c
28.0726
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Nd4InSbS9
Nd
32.00 · 26.7%
In
8.00 · 6.7%
Sb
8.00 · 6.7%
S
72.00 · 60.0%
能量与稳定性
凸包上方能量
0.0008
eV/atom
形成能
-1.9162
eV/atom
校正后总能量
-734.9694
eV
原始总能量
-687.2002
eV
电子结构
间接带隙
2.1978
eV
直接带隙
2.1978
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC4D9_1_spg96
分解产物
Nd4InSbS9
计算时间
2023-05-05 03:08:14.133231
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: agm005282026).
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 agm005282026
data_agm005282026
_cell_length_a 10.23381
_cell_length_b 10.23381
_cell_length_c 28.07260
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2940.06566
_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 0.05975 0.72625 0.16065 1.00000
Nd2 Nd 0.94025 0.27375 0.66065 1.00000
Nd3 Nd 0.22625 0.44025 0.41065 1.00000
Nd4 Nd 0.77375 0.55975 0.91065 1.00000
Nd5 Nd 0.27375 0.94025 0.33935 1.00000
Nd6 Nd 0.72625 0.05975 0.83935 1.00000
Nd7 Nd 0.44025 0.22625 0.58935 1.00000
Nd8 Nd 0.55975 0.77375 0.08935 1.00000
Nd9 Nd 0.01014 0.65256 0.30225 1.00000
Nd10 Nd 0.98986 0.34744 0.80225 1.00000
Nd11 Nd 0.15256 0.48986 0.55225 1.00000
Nd12 Nd 0.84744 0.51014 0.05225 1.00000
Nd13 Nd 0.34744 0.98986 0.19775 1.00000
Nd14 Nd 0.65256 0.01014 0.69775 1.00000
Nd15 Nd 0.48986 0.15256 0.44775 1.00000
Nd16 Nd 0.51014 0.84744 0.94775 1.00000
Nd17 Nd 0.73507 0.49896 0.19929 1.00000
Nd18 Nd 0.26493 0.50104 0.69929 1.00000
Nd19 Nd 0.99896 0.76493 0.44929 1.00000
Nd20 Nd 0.00104 0.23507 0.94929 1.00000
Nd21 Nd 0.50104 0.26493 0.30071 1.00000
Nd22 Nd 0.49896 0.73507 0.80071 1.00000
Nd23 Nd 0.76493 0.99896 0.55071 1.00000
Nd24 Nd 0.23507 0.00104 0.05071 1.00000
Nd25 Nd 0.05728 0.27458 0.15625 1.00000
Nd26 Nd 0.94272 0.72542 0.65625 1.00000
Nd27 Nd 0.77458 0.44272 0.40625 1.00000
Nd28 Nd 0.22542 0.55728 0.90625 1.00000
Nd29 Nd 0.72542 0.94272 0.34375 1.00000
Nd30 Nd 0.27458 0.05728 0.84375 1.00000
Nd31 Nd 0.44272 0.77458 0.59375 1.00000
Nd32 Nd 0.55728 0.22542 0.09375 1.00000
In1 In 0.29503 0.51227 0.04597 1.00000
In2 In 0.70497 0.48773 0.54597 1.00000
In3 In 0.01227 0.20497 0.29597 1.00000
In4 In 0.98773 0.79503 0.79597 1.00000
In5 In 0.48773 0.70497 0.45403 1.00000
In6 In 0.51227 0.29503 0.95403 1.00000
In7 In 0.20497 0.01227 0.70403 1.00000
In8 In 0.79503 0.98773 0.20403 1.00000
Sb1 Sb 0.36231 0.48880 0.19357 1.00000
Sb2 Sb 0.63769 0.51120 0.69357 1.00000
Sb3 Sb 0.98880 0.13769 0.44357 1.00000
Sb4 Sb 0.01120 0.86231 0.94357 1.00000
Sb5 Sb 0.51120 0.63769 0.30643 1.00000
Sb6 Sb 0.48880 0.36231 0.80643 1.00000
Sb7 Sb 0.13769 0.98880 0.55643 1.00000
Sb8 Sb 0.86231 0.01120 0.05643 1.00000
S1 S 0.51455 0.67203 0.21171 1.00000
S2 S 0.48545 0.32797 0.71171 1.00000
S3 S 0.17203 0.98545 0.46171 1.00000
S4 S 0.82797 0.01455 0.96171 1.00000
S5 S 0.32797 0.48545 0.28829 1.00000
S6 S 0.67203 0.51455 0.78829 1.00000
S7 S 0.98545 0.17203 0.53829 1.00000
S8 S 0.01455 0.82797 0.03829 1.00000
S9 S 0.02345 0.18968 0.05007 1.00000
S10 S 0.97655 0.81032 0.55007 1.00000
S11 S 0.68968 0.47655 0.30007 1.00000
S12 S 0.31032 0.52345 0.80007 1.00000
S13 S 0.81032 0.97655 0.44993 1.00000
S14 S 0.18968 0.02345 0.94993 1.00000
S15 S 0.47655 0.68968 0.69993 1.00000
S16 S 0.52345 0.31032 0.19993 1.00000
S17 S 0.98628 0.99659 0.14801 1.00000
S18 S 0.01372 0.00341 0.64801 1.00000
S19 S 0.49659 0.51372 0.39801 1.00000
S20 S 0.50341 0.48628 0.89801 1.00000
S21 S 0.00341 0.01372 0.35199 1.00000
S22 S 0.99659 0.98628 0.85199 1.00000
S23 S 0.51372 0.49659 0.60199 1.00000
S24 S 0.48628 0.50341 0.10199 1.00000
S25 S 0.10040 0.50578 0.09859 1.00000
S26 S 0.89960 0.49422 0.59859 1.00000
S27 S 0.00578 0.39960 0.34859 1.00000
S28 S 0.99422 0.60040 0.84859 1.00000
S29 S 0.49422 0.89960 0.40141 1.00000
S30 S 0.50578 0.10040 0.90141 1.00000
S31 S 0.39960 0.00578 0.65141 1.00000
S32 S 0.60040 0.99422 0.15141 1.00000
S33 S 0.30336 0.30336 0.00000 1.00000
S34 S 0.69664 0.69664 0.50000 1.00000
S35 S 0.80336 0.19664 0.25000 1.00000
S36 S 0.19664 0.80336 0.75000 1.00000
S37 S 0.20267 0.20019 0.24187 1.00000
S38 S 0.79733 0.79981 0.74187 1.00000
S39 S 0.70019 0.29733 0.49187 1.00000
S40 S 0.29981 0.70267 0.99187 1.00000
S41 S 0.79981 0.79733 0.25813 1.00000
S42 S 0.20019 0.20267 0.75813 1.00000
S43 S 0.29733 0.70019 0.50813 1.00000
S44 S 0.70267 0.29981 0.00813 1.00000
S45 S 0.00385 0.50304 0.21760 1.00000
S46 S 0.99615 0.49696 0.71760 1.00000
S47 S 0.00304 0.49615 0.46760 1.00000
S48 S 0.99696 0.50385 0.96760 1.00000
S49 S 0.49696 0.99615 0.28240 1.00000
S50 S 0.50304 0.00385 0.78240 1.00000
S51 S 0.49615 0.00304 0.53240 1.00000
S52 S 0.50385 0.99696 0.03240 1.00000
S53 S 0.29896 0.17560 0.12391 1.00000
S54 S 0.70104 0.82440 0.62391 1.00000
S55 S 0.67560 0.20104 0.37391 1.00000
S56 S 0.32440 0.79896 0.87391 1.00000
S57 S 0.82440 0.70104 0.37609 1.00000
S58 S 0.17560 0.29896 0.87609 1.00000
S59 S 0.20104 0.67560 0.62609 1.00000
S60 S 0.79896 0.32440 0.12609 1.00000
S61 S 0.29852 0.81209 0.12220 1.00000
S62 S 0.70148 0.18791 0.62220 1.00000
S63 S 0.31209 0.20148 0.37220 1.00000
S64 S 0.68791 0.79852 0.87220 1.00000
S65 S 0.18791 0.70148 0.37780 1.00000
S66 S 0.81209 0.29852 0.87780 1.00000
S67 S 0.20148 0.31209 0.62780 1.00000
S68 S 0.79852 0.68791 0.12780 1.00000
S69 S 0.18026 0.81974 0.25000 1.00000
S70 S 0.81974 0.18026 0.75000 1.00000
S71 S 0.31974 0.31974 0.50000 1.00000
S72 S 0.68026 0.68026 0.00000 1.00000
