NaPr4Zr4(S2O5)2

Alexandria ALEX

Alex-ID: agm011018087 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaPr4Zr4(S2O5)2

Alex-ID

agm011018087

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

405.61

Å³

晶胞参数 a

12.2785

晶胞参数 b

12.2785

晶胞参数 c

5.8333

α 角

89.66

β 角

89.66

γ 角

152.52

组成

元素组成（原子分数）

组成信息

化学式

NaPr4Zr4(S2O5)2

1.00 · 4.3%

4.00 · 17.4%

10.00 · 43.5%

能量与稳定性

凸包上方能量

0.0709

eV/atom

形成能

-3.2507

eV/atom

校正后总能量

-195.5049

原始总能量

-185.8282

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.1540

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C4D4E10_0_spg12

分解产物

NaPrS2 Pr2SO2 ZrS ZrO2

计算时间

2024-05-04 15:26:48.406394

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: agm011018087).

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 agm011018087
data_agm011018087
_cell_length_a     12.27850
_cell_length_b     12.27850
_cell_length_c     5.83327
_cell_angle_alpha  89.65634
_cell_angle_beta   89.65634
_cell_angle_gamma  152.52496
_cell_volume       405.60763
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.92031 0.57646 0.75226 1.00000
  Pr2 Pr 0.57646 0.92031 0.75226 1.00000
  Pr3 Pr 0.42354 0.07969 0.24774 1.00000
  Pr4 Pr 0.07969 0.42354 0.24774 1.00000
  Zr1 Zr 0.15691 0.32789 0.74238 1.00000
  Zr2 Zr 0.32789 0.15691 0.74238 1.00000
  Zr3 Zr 0.67211 0.84309 0.25762 1.00000
  Zr4 Zr 0.84309 0.67211 0.25762 1.00000
  S1 S 0.04795 0.45806 0.75228 1.00000
  S2 S 0.45806 0.04795 0.75228 1.00000
  S3 S 0.54194 0.95205 0.24772 1.00000
  S4 S 0.95205 0.54194 0.24772 1.00000
  O1 O 0.39361 0.60639 0.50000 1.00000
  O2 O 0.24016 0.24016 0.74065 1.00000
  O3 O 0.10736 0.89264 0.50000 1.00000
  O4 O 0.59779 0.40221 0.00000 1.00000
  O5 O 0.75984 0.75984 0.25935 1.00000
  O6 O 0.89351 0.10649 0.00000 1.00000
  O7 O 0.89264 0.10736 0.50000 1.00000
  O8 O 0.60639 0.39361 0.50000 1.00000
  O9 O 0.10649 0.89351 0.00000 1.00000
  O10 O 0.40221 0.59779 0.00000 1.00000

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