Na2CoH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006293273 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2CoH4(SeO4)2

Alex-ID

agm006293273

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

207.79

Å³

晶胞参数 a

5.5308

晶胞参数 b

6.8733

晶胞参数 c

6.3960

α 角

88.01

β 角

83.03

γ 角

119.97

组成

元素组成（原子分数）

组成信息

化学式

Na2CoH4(SeO4)2

2.00 · 11.8%

1.00 · 5.9%

4.00 · 23.5%

2.00 · 11.8%

8.00 · 47.1%

能量与稳定性

凸包上方能量

0.0213

eV/atom

形成能

-1.4998

eV/atom

校正后总能量

-94.8638

原始总能量

-87.3715

电子结构

间接带隙

2.9681

直接带隙

2.9681

费米能级态密度

0.0000

总磁矩

3.0244

μB

其他信息

原型 ID

AB2C2D4E8_21_spg2

分解产物

NaCo2HSe2O7 NaHSeO3 Na2SeO3 H2O

计算时间

2024-02-21 12:27:47

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: agm006293273).

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 agm006293273
data_agm006293273
_cell_length_a     5.53076
_cell_length_b     6.87332
_cell_length_c     6.39602
_cell_angle_alpha  88.01352
_cell_angle_beta   83.03085
_cell_angle_gamma  119.97041
_cell_volume       207.78704
_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 0.80651 0.99715 0.73962 1.00000
  Na2 Na 0.19349 0.00285 0.26038 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.77266 0.71411 0.08835 1.00000
  H2 H 0.22734 0.28589 0.91165 1.00000
  H3 H 0.66671 0.86150 0.19436 1.00000
  H4 H 0.33329 0.13850 0.80564 1.00000
  Se1 Se 0.94244 0.35994 0.25885 1.00000
  Se2 Se 0.05756 0.64006 0.74115 1.00000
  O1 O 0.59865 0.26551 0.37385 1.00000
  O2 O 0.40135 0.73449 0.62615 1.00000
  O3 O 0.90062 0.15737 0.08952 1.00000
  O4 O 0.09938 0.84263 0.91048 1.00000
  O5 O 0.07726 0.28020 0.45659 1.00000
  O6 O 0.92274 0.71980 0.54341 1.00000
  O7 O 0.61320 0.70015 0.19232 1.00000
  O8 O 0.38680 0.29985 0.80768 1.00000

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