Na2VSn3(PO4)6

Alexandria ALEX

Alex-ID: agm010987372 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Na2VSn3(PO4)6

Alex-ID

agm010987372

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

488.03

Å³

晶胞参数 a

9.0015

晶胞参数 b

9.0015

晶胞参数 c

9.0015

α 角

57.66

β 角

57.66

γ 角

57.66

组成

元素组成（原子分数）

组成信息

化学式

Na2VSn3(PO4)6

2.00 · 5.6%

1.00 · 2.8%

3.00 · 8.3%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-2.5619

eV/atom

校正后总能量

-267.4507

原始总能量

-248.9137

电子结构

间接带隙

1.7929

直接带隙

1.7958

费米能级态密度

0.0000

总磁矩

0.9886

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

NaSn2(PO4)3 NaV2(PO4)3

计算时间

2024-07-29 11:44:05.148012

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: agm010987372).

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 agm010987372
data_agm010987372
_cell_length_a     9.00149
_cell_length_b     9.00149
_cell_length_c     9.00149
_cell_angle_alpha  57.66200
_cell_angle_beta   57.66200
_cell_angle_gamma  57.66200
_cell_volume       488.02729
_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 0.99743 0.99743 0.99743 1.00000
  Na2 Na 0.50117 0.50117 0.50117 1.00000
  V1 V 0.85427 0.85427 0.85427 1.00000
  Sn1 Sn 0.14531 0.14531 0.14531 1.00000
  Sn2 Sn 0.35450 0.35450 0.35450 1.00000
  Sn3 Sn 0.64686 0.64686 0.64686 1.00000
  P1 P 0.46254 0.75052 0.04058 1.00000
  P2 P 0.75052 0.04058 0.46254 1.00000
  P3 P 0.04058 0.46254 0.75052 1.00000
  P4 P 0.95834 0.54526 0.24478 1.00000
  P5 P 0.24478 0.95834 0.54526 1.00000
  P6 P 0.54526 0.24478 0.95834 1.00000
  O1 O 0.52454 0.26291 0.13045 1.00000
  O2 O 0.13045 0.52454 0.26291 1.00000
  O3 O 0.26871 0.90493 0.08570 1.00000
  O4 O 0.26291 0.13045 0.52454 1.00000
  O5 O 0.46681 0.56608 0.21368 1.00000
  O6 O 0.62196 0.80327 0.99788 1.00000
  O7 O 0.90493 0.08570 0.26871 1.00000
  O8 O 0.56608 0.21368 0.46681 1.00000
  O9 O 0.21368 0.46681 0.56608 1.00000
  O10 O 0.98721 0.38148 0.20941 1.00000
  O11 O 0.91892 0.73096 0.08042 1.00000
  O12 O 0.20941 0.98721 0.38148 1.00000
  O13 O 0.80327 0.99788 0.62196 1.00000
  O14 O 0.08570 0.26871 0.90493 1.00000
  O15 O 0.99788 0.62196 0.80327 1.00000
  O16 O 0.78253 0.55515 0.42451 1.00000
  O17 O 0.42451 0.78253 0.55515 1.00000
  O18 O 0.08042 0.91892 0.73096 1.00000
  O19 O 0.38148 0.20941 0.98721 1.00000
  O20 O 0.55515 0.42451 0.78253 1.00000
  O21 O 0.72792 0.87396 0.47911 1.00000
  O22 O 0.73096 0.08042 0.91892 1.00000
  O23 O 0.87396 0.47911 0.72792 1.00000
  O24 O 0.47911 0.72792 0.87396 1.00000

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