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NaAg(CO2)2

Alexandria ALEX

Alex-ID: agm005244565 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
NaAg(CO2)2
Alex-ID
agm005244565
元素数
4
位点数
16
空间群
P2_1 (#4)
晶系
monoclinic
体积
205.42
ų
晶胞参数 a
5.1605
Å
晶胞参数 b
3.6454
Å
晶胞参数 c
10.9345
Å
α 角
87.01
°
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
NaAg(CO2)2
Na
2.00 · 12.5%
Ag
2.00 · 12.5%
C
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
-1.4728
eV/atom
校正后总能量
-108.4670
eV
原始总能量
-102.8487
eV

电子结构

间接带隙
2.5760
eV
直接带隙
2.5949
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_258_spg7

分解产物

Na2CO3 C Ag CO2

计算时间

2023-05-07 01:25:06.609607

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: agm005244565).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005244565
data_agm005244565
_cell_length_a     5.16050
_cell_length_b     3.64539
_cell_length_c     10.93451
_cell_angle_alpha  87.00741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.42021
_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 0.56417 0.29776 0.89837 1.00000
  Na2 Na 0.06417 0.70224 0.10163 1.00000
  Ag1 Ag 0.45845 0.60981 0.58000 1.00000
  Ag2 Ag 0.95845 0.39019 0.42000 1.00000
  C1 C 0.44592 0.93496 0.30634 1.00000
  C2 C 0.94592 0.06504 0.69366 1.00000
  C3 C 0.54663 0.14648 0.18635 1.00000
  C4 C 0.04663 0.85352 0.81365 1.00000
  O1 O 0.89329 0.83685 0.90477 1.00000
  O2 O 0.39329 0.16315 0.09523 1.00000
  O3 O 0.08037 0.04166 0.59665 1.00000
  O4 O 0.58037 0.95834 0.40335 1.00000
  O5 O 0.73868 0.24682 0.70332 1.00000
  O6 O 0.23868 0.75318 0.29668 1.00000
  O7 O 0.27249 0.72050 0.81096 1.00000
  O8 O 0.77249 0.27950 0.18904 1.00000
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