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Sm4Al2S5O4

Alexandria ALEX

Alex-ID: agm009607997 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
Sm4Al2S5O4
Alex-ID
agm009607997
元素数
4
位点数
120
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,388.85
ų
晶胞参数 a
5.7641
Å
晶胞参数 b
18.3745
Å
晶胞参数 c
22.5549
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
Sm4Al2S5O4
Sm
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
0.1218
eV/atom
形成能
-2.8449
eV/atom
校正后总能量
-876.2355
eV
原始总能量
-827.2238
eV

电子结构

间接带隙
3.2940
eV
直接带隙
3.2940
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

Sm2SO2 Sm2S3 Al2O3

计算时间

2025-02-10 14:27:57.024003

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: agm009607997).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009607997
data_agm009607997
_cell_length_a     5.76411
_cell_length_b     18.37448
_cell_length_c     22.55489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2388.84547
_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
  Sm1 Sm 0.98412 0.94833 0.42968 1.00000
  Sm2 Sm 0.01588 0.05167 0.57032 1.00000
  Sm3 Sm 0.47387 0.96305 0.31080 1.00000
  Sm4 Sm 0.03246 0.91337 0.68435 1.00000
  Sm5 Sm 0.52613 0.46305 0.18920 1.00000
  Sm6 Sm 0.48559 0.42904 0.94738 1.00000
  Sm7 Sm 0.48559 0.07096 0.44738 1.00000
  Sm8 Sm 0.98412 0.55167 0.92968 1.00000
  Sm9 Sm 0.97387 0.96305 0.18920 1.00000
  Sm10 Sm 0.96754 0.41337 0.81565 1.00000
  Sm11 Sm 0.01441 0.92904 0.94738 1.00000
  Sm12 Sm 0.51588 0.05167 0.92968 1.00000
  Sm13 Sm 0.48412 0.94833 0.07032 1.00000
  Sm14 Sm 0.01441 0.57096 0.44738 1.00000
  Sm15 Sm 0.46754 0.08663 0.18435 1.00000
  Sm16 Sm 0.01588 0.44833 0.07032 1.00000
  Sm17 Sm 0.52613 0.03695 0.68920 1.00000
  Sm18 Sm 0.53246 0.58663 0.31565 1.00000
  Sm19 Sm 0.53246 0.91337 0.81565 1.00000
  Sm20 Sm 0.02613 0.46305 0.31080 1.00000
  Sm21 Sm 0.97387 0.53695 0.68920 1.00000
  Sm22 Sm 0.02613 0.03695 0.81080 1.00000
  Sm23 Sm 0.03246 0.58663 0.18435 1.00000
  Sm24 Sm 0.51441 0.57096 0.05262 1.00000
  Sm25 Sm 0.51588 0.44833 0.42968 1.00000
  Sm26 Sm 0.98559 0.42904 0.55262 1.00000
  Sm27 Sm 0.51441 0.92904 0.55262 1.00000
  Sm28 Sm 0.98559 0.07096 0.05262 1.00000
  Sm29 Sm 0.47387 0.53695 0.81080 1.00000
  Sm30 Sm 0.96754 0.08663 0.31565 1.00000
  Sm31 Sm 0.46754 0.41337 0.68435 1.00000
  Sm32 Sm 0.48412 0.55167 0.57032 1.00000
  Al1 Al 0.03835 0.23423 0.70067 1.00000
  Al2 Al 0.46165 0.76577 0.20067 1.00000
  Al3 Al 0.53835 0.23423 0.79933 1.00000
  Al4 Al 0.53835 0.26577 0.29933 1.00000
  Al5 Al 0.86994 0.26774 0.44667 1.00000
  Al6 Al 0.96165 0.76577 0.29933 1.00000
  Al7 Al 0.36994 0.26774 0.05333 1.00000
  Al8 Al 0.63006 0.76774 0.44667 1.00000
  Al9 Al 0.13006 0.73226 0.55333 1.00000
  Al10 Al 0.86994 0.23226 0.94667 1.00000
  Al11 Al 0.13006 0.76774 0.05333 1.00000
  Al12 Al 0.03835 0.26577 0.20067 1.00000
  Al13 Al 0.46165 0.73423 0.70067 1.00000
  Al14 Al 0.96165 0.73423 0.79933 1.00000
  Al15 Al 0.63006 0.73226 0.94667 1.00000
  Al16 Al 0.36994 0.23226 0.55333 1.00000
  S1 S 0.54924 0.38599 0.30780 1.00000
  S2 S 0.95076 0.88599 0.30780 1.00000
  S3 S 0.88986 0.68237 0.01280 1.00000
  S4 S 0.38986 0.81763 0.98720 1.00000
  S5 S 0.03721 0.12836 0.92270 1.00000
  S6 S 0.46279 0.87164 0.42270 1.00000
  S7 S 0.32551 0.77457 0.78860 1.00000
  S8 S 0.67008 0.20027 0.37931 1.00000
  S9 S 0.11014 0.18237 0.48720 1.00000
  S10 S 0.32551 0.72543 0.28860 1.00000
  S11 S 0.32992 0.79973 0.62069 1.00000
  S12 S 0.82992 0.70027 0.37931 1.00000
  S13 S 0.96279 0.87164 0.07730 1.00000
  S14 S 0.82551 0.72543 0.21140 1.00000
  S15 S 0.03721 0.37164 0.42270 1.00000
  S16 S 0.67449 0.22543 0.21140 1.00000
  S17 S 0.95076 0.61401 0.80780 1.00000
  S18 S 0.54924 0.11401 0.80780 1.00000
  S19 S 0.53721 0.37164 0.07730 1.00000
  S20 S 0.67008 0.29973 0.87931 1.00000
  S21 S 0.61014 0.31763 0.51280 1.00000
  S22 S 0.04924 0.38599 0.19220 1.00000
  S23 S 0.82992 0.79973 0.87931 1.00000
  S24 S 0.45076 0.61401 0.69220 1.00000
  S25 S 0.17449 0.27457 0.78860 1.00000
  S26 S 0.38986 0.68237 0.48720 1.00000
  S27 S 0.11014 0.31763 0.98720 1.00000
  S28 S 0.67449 0.27457 0.71140 1.00000
  S29 S 0.17008 0.20027 0.12069 1.00000
  S30 S 0.04924 0.11401 0.69220 1.00000
  S31 S 0.82551 0.77457 0.71140 1.00000
  S32 S 0.96279 0.62836 0.57730 1.00000
  S33 S 0.32992 0.70027 0.12069 1.00000
  S34 S 0.45076 0.88599 0.19220 1.00000
  S35 S 0.17008 0.29973 0.62069 1.00000
  S36 S 0.53721 0.12836 0.57730 1.00000
  S37 S 0.17449 0.22543 0.28860 1.00000
  S38 S 0.46279 0.62836 0.92270 1.00000
  S39 S 0.88986 0.81763 0.51280 1.00000
  S40 S 0.61014 0.18237 0.01280 1.00000
  O1 O 0.22570 0.02266 0.12355 1.00000
  O2 O 0.22722 0.02795 0.37624 1.00000
  O3 O 0.71928 0.46736 0.75048 1.00000
  O4 O 0.28072 0.53264 0.24952 1.00000
  O5 O 0.27430 0.52266 0.12355 1.00000
  O6 O 0.25666 0.00358 0.00022 1.00000
  O7 O 0.77278 0.97205 0.62376 1.00000
  O8 O 0.22570 0.47734 0.62355 1.00000
  O9 O 0.24334 0.50358 0.00022 1.00000
  O10 O 0.24334 0.99642 0.50022 1.00000
  O11 O 0.77430 0.52266 0.37645 1.00000
  O12 O 0.72722 0.47205 0.62376 1.00000
  O13 O 0.74334 0.99642 0.99978 1.00000
  O14 O 0.21928 0.03264 0.24952 1.00000
  O15 O 0.72570 0.47734 0.87645 1.00000
  O16 O 0.27430 0.97734 0.62355 1.00000
  O17 O 0.75666 0.00358 0.49978 1.00000
  O18 O 0.25666 0.49642 0.50022 1.00000
  O19 O 0.77278 0.52795 0.12376 1.00000
  O20 O 0.75666 0.49642 0.99978 1.00000
  O21 O 0.28072 0.96736 0.74952 1.00000
  O22 O 0.27278 0.52795 0.37624 1.00000
  O23 O 0.72722 0.02795 0.12376 1.00000
  O24 O 0.21928 0.46736 0.74952 1.00000
  O25 O 0.77430 0.97734 0.87645 1.00000
  O26 O 0.22722 0.47205 0.87624 1.00000
  O27 O 0.78072 0.53264 0.25048 1.00000
  O28 O 0.71928 0.03264 0.25048 1.00000
  O29 O 0.78072 0.96736 0.75048 1.00000
  O30 O 0.72570 0.02266 0.37645 1.00000
  O31 O 0.74334 0.50358 0.49978 1.00000
  O32 O 0.27278 0.97205 0.87624 1.00000
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