NaSrPrSbO6

Alexandria ALEX

Alex-ID: agm005227903 · 空间群: Pnnn (#48)

Alexandria Database API

基础信息

化学式

NaSrPrSbO6

Alex-ID

agm005227903

元素数

位点数

空间群

Pnnn (#48)

晶系

orthorhombic

体积

604.68

Å³

晶胞参数 a

8.4411

晶胞参数 b

8.4154

晶胞参数 c

8.5124

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

NaSrPrSbO6

4.00 · 10.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1219

eV/atom

形成能

-2.5627

eV/atom

校正后总能量

-269.1663

原始总能量

-252.3114

电子结构

间接带隙

0.0000

直接带隙

0.0187

费米能级态密度

25.0836

总磁矩

4.2294

μB

其他信息

原型 ID

ABCDE6_7_spg13

分解产物

NaSr3SbO6 Sr2Sb2O7 NaPr2SbO6 Na3SbO4 NaO4

计算时间

2024-10-08 00:11:11

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: agm005227903).

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 agm005227903
data_agm005227903
_cell_length_a     8.44108
_cell_length_b     8.41538
_cell_length_c     8.51245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       604.68061
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.25000 0.25000 0.75000 1.00000
  Pr3 Pr 0.25000 0.75000 0.25000 1.00000
  Pr4 Pr 0.75000 0.25000 0.25000 1.00000
  Sb1 Sb 0.25000 0.25000 0.25000 1.00000
  Sb2 Sb 0.75000 0.75000 0.25000 1.00000
  Sb3 Sb 0.75000 0.25000 0.75000 1.00000
  Sb4 Sb 0.25000 0.75000 0.75000 1.00000
  O1 O 0.02217 0.18393 0.23324 1.00000
  O2 O 0.97783 0.81607 0.23324 1.00000
  O3 O 0.97783 0.18393 0.76676 1.00000
  O4 O 0.02217 0.81607 0.76676 1.00000
  O5 O 0.31908 0.02381 0.21753 1.00000
  O6 O 0.31908 0.97619 0.78247 1.00000
  O7 O 0.68092 0.97619 0.21753 1.00000
  O8 O 0.68092 0.02381 0.78247 1.00000
  O9 O 0.25535 0.30357 0.01956 1.00000
  O10 O 0.74465 0.30357 0.98044 1.00000
  O11 O 0.25535 0.69643 0.98044 1.00000
  O12 O 0.74465 0.69643 0.01956 1.00000
  O13 O 0.47783 0.31607 0.26676 1.00000
  O14 O 0.52217 0.68393 0.26676 1.00000
  O15 O 0.52217 0.31607 0.73324 1.00000
  O16 O 0.47783 0.68393 0.73324 1.00000
  O17 O 0.18092 0.47619 0.28247 1.00000
  O18 O 0.18092 0.52381 0.71753 1.00000
  O19 O 0.81908 0.52381 0.28247 1.00000
  O20 O 0.81908 0.47619 0.71753 1.00000
  O21 O 0.24465 0.19643 0.48044 1.00000
  O22 O 0.75535 0.19643 0.51956 1.00000
  O23 O 0.24465 0.80357 0.51956 1.00000
  O24 O 0.75535 0.80357 0.48044 1.00000

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