NaAsH4SeO8

Alexandria ALEX

Alex-ID: agm006333643 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NaAsH4SeO8

Alex-ID

agm006333643

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

380.92

Å³

晶胞参数 a

7.1611

晶胞参数 b

5.8417

晶胞参数 c

9.1340

α 角

85.48

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

NaAsH4SeO8

2.00 · 6.7%

8.00 · 26.7%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-1.4749

eV/atom

校正后总能量

-168.4135

原始总能量

-157.1768

电子结构

间接带隙

3.5931

直接带隙

3.5949

费米能级态密度

0.0000

总磁矩

0.1600

μB

其他信息

原型 ID

ABCD4E8_2_spg4

分解产物

NaHSeO4 H18SeO12 NaAs3H2O9 As3(HO2)5

计算时间

2024-11-10 00:11:39.576739

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: agm006333643).

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 agm006333643
data_agm006333643
_cell_length_a     7.16107
_cell_length_b     5.84174
_cell_length_c     9.13399
_cell_angle_alpha  85.48078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.91541
_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 0.87264 0.00107 0.03907 1.00000
  Na2 Na 0.37264 0.99893 0.96093 1.00000
  As1 As 0.11548 0.10241 0.62687 1.00000
  As2 As 0.61548 0.89759 0.37313 1.00000
  H1 H 0.50529 0.07871 0.57702 1.00000
  H2 H 0.42035 0.17642 0.25070 1.00000
  H3 H 0.92063 0.41845 0.64180 1.00000
  H4 H 0.38809 0.40182 0.72745 1.00000
  H5 H 0.88809 0.59818 0.27255 1.00000
  H6 H 0.42063 0.58155 0.35820 1.00000
  H7 H 0.92035 0.82358 0.74930 1.00000
  H8 H 0.00529 0.92129 0.42298 1.00000
  Se1 Se 0.13495 0.47115 0.14073 1.00000
  Se2 Se 0.63495 0.52885 0.85927 1.00000
  O1 O 0.62732 0.06685 0.52018 1.00000
  O2 O 0.48865 0.03113 0.22633 1.00000
  O3 O 0.33566 0.14368 0.68685 1.00000
  O4 O 0.64228 0.26347 0.93542 1.00000
  O5 O 0.00728 0.35669 0.56624 1.00000
  O6 O 0.12675 0.26679 0.02601 1.00000
  O7 O 0.92224 0.44255 0.23424 1.00000
  O8 O 0.30906 0.41430 0.26053 1.00000
  O9 O 0.80906 0.58570 0.73947 1.00000
  O10 O 0.42224 0.55745 0.76576 1.00000
  O11 O 0.62675 0.73321 0.97399 1.00000
  O12 O 0.50728 0.64331 0.43376 1.00000
  O13 O 0.14228 0.73653 0.06458 1.00000
  O14 O 0.83566 0.85632 0.31315 1.00000
  O15 O 0.98865 0.96887 0.77367 1.00000
  O16 O 0.12732 0.93315 0.47982 1.00000

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