Na8Nb2Cu4S21
Alexandria ALEXAlex-ID: agm005276885 · 空间群: P2_12_12 (#18)
基础信息
化学式
Na8Nb2Cu4S21
Alex-ID
agm005276885
元素数
4
位点数
70
空间群
P2_12_12 (#18)
晶系
orthorhombic
体积
1,632.21
ų
晶胞参数 a
6.8776
Å
晶胞参数 b
7.8731
Å
晶胞参数 c
30.1438
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
Na8Nb2Cu4S21
Na
16.00 · 22.9%
Nb
4.00 · 5.7%
Cu
8.00 · 11.4%
S
42.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.0433
eV/atom
校正后总能量
-341.0475
eV
原始总能量
-313.1822
eV
电子结构
间接带隙
1.1766
eV
直接带隙
1.1903
eV
费米能级态密度
-0.0177
总磁矩
0.0000
μB
其他信息
原型 ID
A2B4C8D21_3_spg18
分解产物
NaS2 Na3NbS4 Na2S5 NbCu3S4
计算时间
2023-03-27 12:54:15.939752
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: agm005276885).
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 agm005276885
data_agm005276885
_cell_length_a 6.87756
_cell_length_b 7.87309
_cell_length_c 30.14377
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1632.21419
_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
Na1 Na 0.45831 0.24188 0.75729 1.00000
Na2 Na 0.84847 0.24085 0.85666 1.00000
Na3 Na 0.84137 0.23964 0.14131 1.00000
Na4 Na 0.24607 0.00000 0.50000 1.00000
Na5 Na 0.15153 0.74085 0.64334 1.00000
Na6 Na 0.15863 0.26036 0.64131 1.00000
Na7 Na 0.54169 0.25812 0.25729 1.00000
Na8 Na 0.15863 0.73964 0.35869 1.00000
Na9 Na 0.15153 0.25915 0.35666 1.00000
Na10 Na 0.75393 0.50000 0.00000 1.00000
Na11 Na 0.53911 0.50000 0.50000 1.00000
Na12 Na 0.84137 0.76036 0.85869 1.00000
Na13 Na 0.54169 0.74188 0.74271 1.00000
Na14 Na 0.46089 0.00000 0.00000 1.00000
Na15 Na 0.45831 0.75812 0.24271 1.00000
Na16 Na 0.84847 0.75915 0.14334 1.00000
Nb1 Nb 0.46095 0.49982 0.10682 1.00000
Nb2 Nb 0.46095 0.50018 0.89318 1.00000
Nb3 Nb 0.53905 0.00018 0.60682 1.00000
Nb4 Nb 0.53905 0.99982 0.39318 1.00000
Cu1 Cu 0.22695 0.74928 0.06816 1.00000
Cu2 Cu 0.22620 0.25058 0.06743 1.00000
Cu3 Cu 0.77305 0.75072 0.56816 1.00000
Cu4 Cu 0.22695 0.25072 0.93184 1.00000
Cu5 Cu 0.77305 0.24928 0.43184 1.00000
Cu6 Cu 0.22620 0.74942 0.93257 1.00000
Cu7 Cu 0.77380 0.75058 0.43257 1.00000
Cu8 Cu 0.77380 0.24942 0.56743 1.00000
S1 S 0.40958 0.99906 0.32269 1.00000
S2 S 0.18083 0.85233 0.79192 1.00000
S3 S 0.98602 0.01214 0.24634 1.00000
S4 S 0.07912 0.21943 0.99961 1.00000
S5 S 0.69618 0.48662 0.33848 1.00000
S6 S 0.87771 0.99948 0.39600 1.00000
S7 S 0.92088 0.28057 0.49961 1.00000
S8 S 0.43803 0.23598 0.56762 1.00000
S9 S 0.87519 0.50103 0.60541 1.00000
S10 S 0.18083 0.14767 0.20808 1.00000
S11 S 0.56399 0.26285 0.93154 1.00000
S12 S 0.26729 0.49702 0.70835 1.00000
S13 S 0.92088 0.71943 0.50039 1.00000
S14 S 0.43601 0.76285 0.56846 1.00000
S15 S 0.59042 0.49906 0.17731 1.00000
S16 S 0.09131 0.50000 0.50000 1.00000
S17 S 0.30382 0.01338 0.83848 1.00000
S18 S 0.40958 0.00094 0.67731 1.00000
S19 S 0.90869 0.00000 0.00000 1.00000
S20 S 0.07912 0.78057 0.00039 1.00000
S21 S 0.12229 0.49948 0.10400 1.00000
S22 S 0.43601 0.23715 0.43154 1.00000
S23 S 0.73271 0.99702 0.79165 1.00000
S24 S 0.12481 0.99897 0.10541 1.00000
S25 S 0.12229 0.50052 0.89600 1.00000
S26 S 0.01398 0.48786 0.74634 1.00000
S27 S 0.87519 0.49897 0.39459 1.00000
S28 S 0.81917 0.35233 0.70808 1.00000
S29 S 0.01398 0.51214 0.25366 1.00000
S30 S 0.56399 0.73715 0.06846 1.00000
S31 S 0.81917 0.64767 0.29192 1.00000
S32 S 0.69618 0.51338 0.66152 1.00000
S33 S 0.43803 0.76402 0.43238 1.00000
S34 S 0.26729 0.50298 0.29165 1.00000
S35 S 0.98602 0.98786 0.75366 1.00000
S36 S 0.87771 0.00052 0.60400 1.00000
S37 S 0.56197 0.26402 0.06762 1.00000
S38 S 0.12481 0.00103 0.89459 1.00000
S39 S 0.59042 0.50094 0.82269 1.00000
S40 S 0.56197 0.73598 0.93238 1.00000
S41 S 0.30382 0.98662 0.16152 1.00000
S42 S 0.73271 0.00298 0.20835 1.00000
