Na3InP2(WO7)2

Alexandria ALEX

Alex-ID: agm010750871 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na3InP2(WO7)2

Alex-ID

agm010750871

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

294.98

Å³

晶胞参数 a

5.5708

晶胞参数 b

5.6707

晶胞参数 c

9.9922

α 角

102.64

β 角

98.69

γ 角

101.88

组成

元素组成（原子分数）

组成信息

化学式

Na3InP2(WO7)2

3.00 · 13.6%

1.00 · 4.5%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0241

eV/atom

形成能

-2.3898

eV/atom

校正后总能量

-165.4428

原始总能量

-146.9087

电子结构

间接带隙

3.7840

直接带隙

3.8150

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2D3E14_3_spg2

分解产物

Na4P2O7 Na2W4O13 Na3In2(PO4)3 WO3

计算时间

2024-04-08 15:43:49

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: agm010750871).

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 agm010750871
data_agm010750871
_cell_length_a     5.57075
_cell_length_b     5.67070
_cell_length_c     9.99224
_cell_angle_alpha  102.64194
_cell_angle_beta   98.68753
_cell_angle_gamma  101.88311
_cell_volume       294.97679
_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 0.64564 0.83996 0.14830 1.00000
  Na2 Na 0.35436 0.16004 0.85170 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  P1 P 0.74241 0.84657 0.82143 1.00000
  P2 P 0.25759 0.15343 0.17857 1.00000
  W1 W 0.16481 0.51863 0.64415 1.00000
  W2 W 0.83519 0.48137 0.35585 1.00000
  O1 O 0.29711 0.35189 0.09280 1.00000
  O2 O 0.22614 0.89128 0.08082 1.00000
  O3 O 0.70289 0.64811 0.90720 1.00000
  O4 O 0.15077 0.66969 0.47516 1.00000
  O5 O 0.13313 0.45269 0.81378 1.00000
  O6 O 0.77386 0.10872 0.91918 1.00000
  O7 O 0.47838 0.80846 0.71808 1.00000
  O8 O 0.04781 0.17169 0.26155 1.00000
  O9 O 0.66111 0.70090 0.40036 1.00000
  O10 O 0.52162 0.19154 0.28192 1.00000
  O11 O 0.86687 0.54731 0.18622 1.00000
  O12 O 0.33889 0.29910 0.59964 1.00000
  O13 O 0.84923 0.33031 0.52484 1.00000
  O14 O 0.95219 0.82831 0.73845 1.00000

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