导航

HEAS Data Platform · 材料科学计算数据库

NaCdP2NO10

Alexandria ALEX

Alex-ID: agm005287607 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
NaCdP2NO10
Alex-ID
agm005287607
元素数
5
位点数
30
空间群
Cc (#9)
晶系
monoclinic
体积
487.43
ų
晶胞参数 a
9.9034
Å
晶胞参数 b
9.9034
Å
晶胞参数 c
5.9031
Å
α 角
82.64
°
β 角
82.64
°
γ 角
119.48
°

组成

元素组成（原子分数）
组成信息
化学式
NaCdP2NO10
Na
2.00 · 6.7%
Cd
2.00 · 6.7%
P
4.00 · 13.3%
N
2.00 · 6.7%
O
20.00 · 66.7%

能量与稳定性

凸包上方能量
0.1237
eV/atom
形成能
-1.8710
eV/atom
校正后总能量
-197.3247
eV
原始总能量
-183.2788
eV

电子结构

间接带隙
1.4748
eV
直接带隙
1.4827
eV
费米能级态密度
-0.0009
总磁矩
3.9111
μB

其他信息

原型 ID

ABCD2E10_16_spg9

分解产物

Cd(NO5)2 NaCd(PO3)3 Cd(NO3)2 NaNO3

计算时间

2023-05-14 13:36:03.969251

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: agm005287607).

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 agm005287607
data_agm005287607
_cell_length_a     9.90339
_cell_length_b     9.90339
_cell_length_c     5.90310
_cell_angle_alpha  82.64005
_cell_angle_beta   82.64005
_cell_angle_gamma  119.48221
_cell_volume       487.43142
_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 0.68774 0.55176 0.67285 1.00000
  Na2 Na 0.55176 0.68774 0.17285 1.00000
  Cd1 Cd 0.78813 0.26311 0.48280 1.00000
  Cd2 Cd 0.26311 0.78813 0.98280 1.00000
  P1 P 0.99108 0.41290 0.91238 1.00000
  P2 P 0.41290 0.99108 0.41238 1.00000
  P3 P 0.58895 0.84883 0.60655 1.00000
  P4 P 0.84883 0.58895 0.10655 1.00000
  N1 N 0.84906 0.06874 0.13565 1.00000
  N2 N 0.06874 0.84906 0.63565 1.00000
  O1 O 0.46876 0.86010 0.44631 1.00000
  O2 O 0.86010 0.46876 0.94631 1.00000
  O3 O 0.29510 0.95560 0.64959 1.00000
  O4 O 0.95560 0.29510 0.14959 1.00000
  O5 O 0.95420 0.32394 0.71703 1.00000
  O6 O 0.32394 0.95420 0.21703 1.00000
  O7 O 0.55575 0.15702 0.37505 1.00000
  O8 O 0.15702 0.55575 0.87505 1.00000
  O9 O 0.51105 0.81904 0.86457 1.00000
  O10 O 0.81904 0.51105 0.36457 1.00000
  O11 O 0.74809 0.01079 0.53011 1.00000
  O12 O 0.01079 0.74809 0.03011 1.00000
  O13 O 0.71538 0.60673 0.03687 1.00000
  O14 O 0.60673 0.71538 0.53687 1.00000
  O15 O 0.03641 0.94465 0.61340 1.00000
  O16 O 0.94465 0.03641 0.11340 1.00000
  O17 O 0.23339 0.29406 0.34660 1.00000
  O18 O 0.29406 0.23339 0.84660 1.00000
  O19 O 0.43288 0.28519 0.86273 1.00000
  O20 O 0.28519 0.43288 0.36273 1.00000
获取直接链接