NaInH6(SeO4)2

Alexandria ALEX

Alex-ID: agm005234972 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaInH6(SeO4)2

Alex-ID

agm005234972

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

561.25

Å³

晶胞参数 a

7.3045

晶胞参数 b

7.2730

晶胞参数 c

11.4051

α 角

86.10

β 角

86.95

γ 角

111.29

组成

元素组成（原子分数）

组成信息

化学式

NaInH6(SeO4)2

2.00 · 5.6%

12.00 · 33.3%

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.6776

eV/atom

形成能

-0.8131

eV/atom

校正后总能量

-169.6179

原始总能量

-158.3813

电子结构

间接带隙

2.3273

直接带隙

2.3837

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6E8_9_spg2

分解产物

NaIn(SeO3)2 In(HO)3 Na2SeO3 H2O Se

计算时间

2024-10-18 14:50:31

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: agm005234972).

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 agm005234972
data_agm005234972
_cell_length_a     7.30452
_cell_length_b     7.27296
_cell_length_c     11.40508
_cell_angle_alpha  86.09526
_cell_angle_beta   86.95440
_cell_angle_gamma  111.29176
_cell_volume       561.25353
_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 0.42476 0.07837 0.24708 1.00000
  Na2 Na 0.57524 0.92163 0.75292 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.33320 0.31728 0.98878 1.00000
  H2 H 0.66680 0.68272 0.01122 1.00000
  H3 H 0.86464 0.32378 0.11483 1.00000
  H4 H 0.13536 0.67622 0.88517 1.00000
  H5 H 0.17973 0.50516 0.58983 1.00000
  H6 H 0.82027 0.49484 0.41017 1.00000
  H7 H 0.18172 0.16561 0.51254 1.00000
  H8 H 0.81828 0.83439 0.48746 1.00000
  H9 H 0.99143 0.31713 0.91305 1.00000
  H10 H 0.00857 0.68287 0.08695 1.00000
  H11 H 0.17574 0.64183 0.38941 1.00000
  H12 H 0.82426 0.35817 0.61059 1.00000
  Se1 Se 0.44188 0.58550 0.17078 1.00000
  Se2 Se 0.55812 0.41450 0.82922 1.00000
  Se3 Se 0.91867 0.06216 0.32730 1.00000
  Se4 Se 0.08133 0.93784 0.67270 1.00000
  O1 O 0.52647 0.43790 0.24684 1.00000
  O2 O 0.47353 0.56210 0.75316 1.00000
  O3 O 0.35568 0.72893 0.24389 1.00000
  O4 O 0.64432 0.27107 0.75611 1.00000
  O5 O 0.77617 0.15129 0.25274 1.00000
  O6 O 0.22383 0.84871 0.74726 1.00000
  O7 O 0.27817 0.44929 0.08140 1.00000
  O8 O 0.72183 0.55071 0.91860 1.00000
  O9 O 0.06496 0.97833 0.25222 1.00000
  O10 O 0.93504 0.02167 0.74778 1.00000
  O11 O 0.05351 0.22452 0.41761 1.00000
  O12 O 0.94649 0.77548 0.58239 1.00000
  O13 O 0.63160 0.76048 0.07423 1.00000
  O14 O 0.36840 0.23952 0.92577 1.00000
  O15 O 0.25711 0.12975 0.57770 1.00000
  O16 O 0.74289 0.87025 0.42230 1.00000

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