NaAgS2O3

Alexandria ALEX

Alex-ID: agm005239196 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

NaAgS2O3

Alex-ID

agm005239196

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

534.23

Å³

晶胞参数 a

6.2399

晶胞参数 b

8.6748

晶胞参数 c

10.5155

α 角

69.81

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

NaAgS2O3

4.00 · 14.3%

8.00 · 28.6%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0282

eV/atom

形成能

-1.6165

eV/atom

校正后总能量

-154.4607

原始总能量

-140.7255

电子结构

间接带隙

2.3643

直接带隙

2.3683

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3_177_spg14

分解产物

AgS2 Na2S2O7 Ag2S Na2SO4

计算时间

2023-05-12 03:04:32.401044

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: agm005239196).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005239196
data_agm005239196
_cell_length_a     6.23991
_cell_length_b     8.67480
_cell_length_c     10.51552
_cell_angle_alpha  69.81065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.23155
_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 0.88610 0.84469 0.94084 1.00000
  Na2 Na 0.38610 0.65531 0.05916 1.00000
  Na3 Na 0.11390 0.15531 0.05916 1.00000
  Na4 Na 0.61390 0.34469 0.94084 1.00000
  Ag1 Ag 0.58544 0.22783 0.47906 1.00000
  Ag2 Ag 0.08544 0.27217 0.52094 1.00000
  Ag3 Ag 0.41456 0.77217 0.52094 1.00000
  Ag4 Ag 0.91456 0.72783 0.47906 1.00000
  S1 S 0.81862 0.45962 0.37983 1.00000
  S2 S 0.31862 0.04038 0.62017 1.00000
  S3 S 0.18138 0.54038 0.62017 1.00000
  S4 S 0.68138 0.95962 0.37983 1.00000
  S5 S 0.89401 0.46536 0.18022 1.00000
  S6 S 0.39401 0.03464 0.81978 1.00000
  S7 S 0.10599 0.53464 0.81978 1.00000
  S8 S 0.60599 0.96536 0.18022 1.00000
  O1 O 0.68810 0.48449 0.10675 1.00000
  O2 O 0.18810 0.01551 0.89325 1.00000
  O3 O 0.31190 0.51551 0.89325 1.00000
  O4 O 0.81190 0.98449 0.10675 1.00000
  O5 O 0.02802 0.61412 0.12589 1.00000
  O6 O 0.52802 0.88588 0.87411 1.00000
  O7 O 0.97198 0.38588 0.87411 1.00000
  O8 O 0.47198 0.11412 0.12589 1.00000
  O9 O 0.00699 0.31359 0.19179 1.00000
  O10 O 0.50699 0.18641 0.80821 1.00000
  O11 O 0.99301 0.68641 0.80821 1.00000
  O12 O 0.49301 0.81359 0.19179 1.00000

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