NaSrVSi2O7

Alexandria ALEX

Alex-ID: agm010902549 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

NaSrVSi2O7

Alex-ID

agm010902549

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

306.51

Å³

晶胞参数 a

5.5134

晶胞参数 b

6.6581

晶胞参数 c

8.8841

α 角

70.03

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

NaSrVSi2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0319

eV/atom

形成能

-3.0166

eV/atom

校正后总能量

-187.7587

原始总能量

-174.5626

电子结构

间接带隙

1.7285

直接带隙

1.7285

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E7_70_spg11

分解产物

SrSiO3 NaV(SiO3)2 V2O3 Na2SiO3

计算时间

2024-05-05 04:24:31.013768

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: agm010902549).

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

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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 agm010902549
data_agm010902549
_cell_length_a     5.51341
_cell_length_b     6.65810
_cell_length_c     8.88406
_cell_angle_alpha  70.03031
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.51494
_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 0.25000 0.77132 0.99931 1.00000
  Na2 Na 0.75000 0.22868 0.00069 1.00000
  Sr1 Sr 0.75000 0.20054 0.48110 1.00000
  Sr2 Sr 0.25000 0.79946 0.51890 1.00000
  V1 V 0.25000 0.19749 0.72594 1.00000
  V2 V 0.75000 0.80251 0.27406 1.00000
  Si1 Si 0.25000 0.14294 0.15016 1.00000
  Si2 Si 0.75000 0.85706 0.84984 1.00000
  Si3 Si 0.25000 0.44370 0.32307 1.00000
  Si4 Si 0.75000 0.55630 0.67693 1.00000
  O1 O 0.25000 0.39500 0.14995 1.00000
  O2 O 0.75000 0.60500 0.85005 1.00000
  O3 O 0.00610 0.03186 0.25276 1.00000
  O4 O 0.50610 0.96814 0.74724 1.00000
  O5 O 0.99390 0.96814 0.74724 1.00000
  O6 O 0.49390 0.03186 0.25276 1.00000
  O7 O 0.25000 0.14171 0.96997 1.00000
  O8 O 0.75000 0.85829 0.03003 1.00000
  O9 O 0.25000 0.21816 0.47593 1.00000
  O10 O 0.75000 0.78184 0.52407 1.00000
  O11 O 0.49335 0.57842 0.32532 1.00000
  O12 O 0.99335 0.42158 0.67468 1.00000
  O13 O 0.50665 0.42158 0.67468 1.00000
  O14 O 0.00665 0.57842 0.32532 1.00000

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