Nd4Al2S5O4
Alexandria ALEXAlex-ID: agm009607673 · 空间群: Pbca (#61)
基础信息
化学式
Nd4Al2S5O4
Alex-ID
agm009607673
元素数
4
位点数
120
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,470.02
ų
晶胞参数 a
5.8364
Å
晶胞参数 b
18.5221
Å
晶胞参数 c
22.8488
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
Nd4Al2S5O4
Nd
32.00 · 26.7%
Al
16.00 · 13.3%
S
40.00 · 33.3%
O
32.00 · 26.7%
能量与稳定性
凸包上方能量
0.1353
eV/atom
形成能
-2.8192
eV/atom
校正后总能量
-874.7050
eV
原始总能量
-825.6934
eV
电子结构
间接带隙
3.3371
eV
直接带隙
3.3371
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B4C4D5_3_spg61
分解产物
Nd2SO2 Nd2S3 Al2O3
计算时间
2025-02-12 15:28:51
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: agm009607673).
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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009607673
data_agm009607673
_cell_length_a 5.83642
_cell_length_b 18.52214
_cell_length_c 22.84876
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2470.02042
_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 0.98295 0.94688 0.42980 1.00000
Nd2 Nd 0.01705 0.05312 0.57020 1.00000
Nd3 Nd 0.47136 0.96032 0.31093 1.00000
Nd4 Nd 0.03511 0.91369 0.68515 1.00000
Nd5 Nd 0.52864 0.46032 0.18907 1.00000
Nd6 Nd 0.48522 0.42870 0.94679 1.00000
Nd7 Nd 0.48522 0.07130 0.44679 1.00000
Nd8 Nd 0.98295 0.55312 0.92980 1.00000
Nd9 Nd 0.97136 0.96032 0.18907 1.00000
Nd10 Nd 0.96489 0.41369 0.81485 1.00000
Nd11 Nd 0.01478 0.92870 0.94679 1.00000
Nd12 Nd 0.51705 0.05312 0.92980 1.00000
Nd13 Nd 0.48295 0.94688 0.07020 1.00000
Nd14 Nd 0.01478 0.57130 0.44679 1.00000
Nd15 Nd 0.46489 0.08631 0.18515 1.00000
Nd16 Nd 0.01705 0.44688 0.07020 1.00000
Nd17 Nd 0.52864 0.03968 0.68907 1.00000
Nd18 Nd 0.53511 0.58631 0.31485 1.00000
Nd19 Nd 0.53511 0.91369 0.81485 1.00000
Nd20 Nd 0.02864 0.46032 0.31093 1.00000
Nd21 Nd 0.97136 0.53968 0.68907 1.00000
Nd22 Nd 0.02864 0.03968 0.81093 1.00000
Nd23 Nd 0.03511 0.58631 0.18515 1.00000
Nd24 Nd 0.51478 0.57130 0.05321 1.00000
Nd25 Nd 0.51705 0.44688 0.42980 1.00000
Nd26 Nd 0.98522 0.42870 0.55321 1.00000
Nd27 Nd 0.51478 0.92870 0.55321 1.00000
Nd28 Nd 0.98522 0.07130 0.05321 1.00000
Nd29 Nd 0.47136 0.53968 0.81093 1.00000
Nd30 Nd 0.96489 0.08631 0.31485 1.00000
Nd31 Nd 0.46489 0.41369 0.68515 1.00000
Nd32 Nd 0.48295 0.55312 0.57020 1.00000
Al1 Al 0.05252 0.23568 0.70059 1.00000
Al2 Al 0.44748 0.76432 0.20059 1.00000
Al3 Al 0.55252 0.23568 0.79941 1.00000
Al4 Al 0.55252 0.26432 0.29941 1.00000
Al5 Al 0.87314 0.26777 0.44739 1.00000
Al6 Al 0.94748 0.76432 0.29941 1.00000
Al7 Al 0.37314 0.26777 0.05261 1.00000
Al8 Al 0.62686 0.76777 0.44739 1.00000
Al9 Al 0.12686 0.73223 0.55261 1.00000
Al10 Al 0.87314 0.23223 0.94739 1.00000
Al11 Al 0.12686 0.76777 0.05261 1.00000
Al12 Al 0.05252 0.26432 0.20059 1.00000
Al13 Al 0.44748 0.73568 0.70059 1.00000
Al14 Al 0.94748 0.73568 0.79941 1.00000
Al15 Al 0.62686 0.73223 0.94739 1.00000
Al16 Al 0.37314 0.23223 0.55261 1.00000
S1 S 0.55282 0.38354 0.30766 1.00000
S2 S 0.94718 0.88354 0.30766 1.00000
S3 S 0.88647 0.68389 0.01265 1.00000
S4 S 0.38647 0.81611 0.98735 1.00000
S5 S 0.03673 0.12899 0.92345 1.00000
S6 S 0.46327 0.87101 0.42345 1.00000
S7 S 0.30145 0.77895 0.78538 1.00000
S8 S 0.67994 0.20130 0.37975 1.00000
S9 S 0.11353 0.18389 0.48735 1.00000
S10 S 0.30145 0.72105 0.28538 1.00000
S11 S 0.32006 0.79870 0.62025 1.00000
S12 S 0.82006 0.70130 0.37975 1.00000
S13 S 0.96327 0.87101 0.07655 1.00000
S14 S 0.80145 0.72105 0.21462 1.00000
S15 S 0.03673 0.37101 0.42345 1.00000
S16 S 0.69855 0.22105 0.21462 1.00000
S17 S 0.94718 0.61646 0.80766 1.00000
S18 S 0.55282 0.11646 0.80766 1.00000
S19 S 0.53673 0.37101 0.07655 1.00000
S20 S 0.67994 0.29870 0.87975 1.00000
S21 S 0.61353 0.31611 0.51265 1.00000
S22 S 0.05282 0.38354 0.19234 1.00000
S23 S 0.82006 0.79870 0.87975 1.00000
S24 S 0.44718 0.61646 0.69234 1.00000
S25 S 0.19855 0.27895 0.78538 1.00000
S26 S 0.38647 0.68389 0.48735 1.00000
S27 S 0.11353 0.31611 0.98735 1.00000
S28 S 0.69855 0.27895 0.71462 1.00000
S29 S 0.17994 0.20130 0.12025 1.00000
S30 S 0.05282 0.11646 0.69234 1.00000
S31 S 0.80145 0.77895 0.71462 1.00000
S32 S 0.96327 0.62899 0.57655 1.00000
S33 S 0.32006 0.70130 0.12025 1.00000
S34 S 0.44718 0.88354 0.19234 1.00000
S35 S 0.17994 0.29870 0.62025 1.00000
S36 S 0.53673 0.12899 0.57655 1.00000
S37 S 0.19855 0.22105 0.28538 1.00000
S38 S 0.46327 0.62899 0.92345 1.00000
S39 S 0.88647 0.81611 0.51265 1.00000
S40 S 0.61353 0.18389 0.01265 1.00000
O1 O 0.22423 0.02164 0.12384 1.00000
O2 O 0.22527 0.02693 0.37603 1.00000
O3 O 0.71632 0.46988 0.75054 1.00000
O4 O 0.28368 0.53012 0.24946 1.00000
O5 O 0.27577 0.52164 0.12384 1.00000
O6 O 0.25663 0.00367 0.00028 1.00000
O7 O 0.77473 0.97307 0.62397 1.00000
O8 O 0.22423 0.47836 0.62384 1.00000
O9 O 0.24337 0.50367 0.00028 1.00000
O10 O 0.24337 0.99633 0.50028 1.00000
O11 O 0.77577 0.52164 0.37616 1.00000
O12 O 0.72527 0.47307 0.62397 1.00000
O13 O 0.74337 0.99633 0.99972 1.00000
O14 O 0.21632 0.03012 0.24946 1.00000
O15 O 0.72423 0.47836 0.87616 1.00000
O16 O 0.27577 0.97836 0.62384 1.00000
O17 O 0.75663 0.00367 0.49972 1.00000
O18 O 0.25663 0.49633 0.50028 1.00000
O19 O 0.77473 0.52693 0.12397 1.00000
O20 O 0.75663 0.49633 0.99972 1.00000
O21 O 0.28368 0.96988 0.74946 1.00000
O22 O 0.27473 0.52693 0.37603 1.00000
O23 O 0.72527 0.02693 0.12397 1.00000
O24 O 0.21632 0.46988 0.74946 1.00000
O25 O 0.77577 0.97836 0.87616 1.00000
O26 O 0.22527 0.47307 0.87603 1.00000
O27 O 0.78368 0.53012 0.25054 1.00000
O28 O 0.71632 0.03012 0.25054 1.00000
O29 O 0.78368 0.96988 0.75054 1.00000
O30 O 0.72423 0.02164 0.37616 1.00000
O31 O 0.74337 0.50367 0.49972 1.00000
O32 O 0.27473 0.97307 0.87603 1.00000
