Na3H5(CO2)4

Alexandria ALEX

Alex-ID: agm005229909 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na3H5(CO2)4

Alex-ID

agm005229909

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

237.35

Å³

晶胞参数 a

3.5693

晶胞参数 b

8.5787

晶胞参数 c

8.5796

α 角

113.13

β 角

87.13

γ 角

100.65

组成

元素组成（原子分数）

组成信息

化学式

Na3H5(CO2)4

3.00 · 15.0%

5.00 · 25.0%

4.00 · 20.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.1091

eV/atom

形成能

-1.4948

eV/atom

校正后总能量

-126.6133

原始总能量

-120.9949

电子结构

间接带隙

4.4366

直接带隙

4.4724

费米能级态密度

0.0000

总磁矩

-0.1467

μB

其他信息

原型 ID

A3B4C5D8_2_spg2

分解产物

Na5H3(CO3)4 H2O Na2CO3 C

计算时间

2023-05-08 02:04:16.256578

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: agm005229909).

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 agm005229909
data_agm005229909
_cell_length_a     3.56928
_cell_length_b     8.57867
_cell_length_c     8.57959
_cell_angle_alpha  113.13118
_cell_angle_beta   87.12931
_cell_angle_gamma  100.64846
_cell_volume       237.35090
_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 0.27711 0.53064 0.83132 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.72289 0.46936 0.16868 1.00000
  H1 H 0.91247 0.16211 0.38030 1.00000
  H2 H 0.43966 0.85821 0.35164 1.00000
  H3 H 0.08753 0.83789 0.61970 1.00000
  H4 H 0.56034 0.14179 0.64836 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.89023 0.72519 0.62676 1.00000
  C2 C 0.60431 0.19006 0.78895 1.00000
  C3 C 0.10977 0.27481 0.37324 1.00000
  C4 C 0.39569 0.80994 0.21105 1.00000
  O1 O 0.14243 0.29508 0.23613 1.00000
  O2 O 0.85757 0.70492 0.76387 1.00000
  O3 O 0.70028 0.35224 0.86690 1.00000
  O4 O 0.44757 0.92148 0.14659 1.00000
  O5 O 0.29972 0.64776 0.13310 1.00000
  O6 O 0.70920 0.62322 0.48620 1.00000
  O7 O 0.55243 0.07852 0.85341 1.00000
  O8 O 0.29080 0.37678 0.51380 1.00000

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