NaNbCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011023945 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaNbCo(P2O7)2

Alex-ID

agm011023945

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

289.71

Å³

晶胞参数 a

5.0156

晶胞参数 b

7.2480

晶胞参数 c

8.3051

α 角

90.79

β 角

89.93

γ 角

106.32

组成

元素组成（原子分数）

组成信息

化学式

NaNbCo(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0399

eV/atom

形成能

-2.6140

eV/atom

校正后总能量

-164.4620

原始总能量

-152.7559

电子结构

间接带隙

1.4023

直接带隙

1.4872

费米能级态密度

-0.0004

总磁矩

3.0000

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

NaCo(PO3)3 NbPO5

计算时间

2024-12-05 16:26:50

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: agm011023945).

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 agm011023945
data_agm011023945
_cell_length_a     5.01556
_cell_length_b     7.24797
_cell_length_c     8.30513
_cell_angle_alpha  90.78699
_cell_angle_beta   89.93199
_cell_angle_gamma  106.32468
_cell_volume       289.71310
_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 0.25299 0.74394 0.59042 1.00000
  Nb1 Nb 0.81167 0.27360 0.49236 1.00000
  Co1 Co 0.23988 0.73821 0.00085 1.00000
  P1 P 0.63751 0.50752 0.81603 1.00000
  P2 P 0.78538 0.88514 0.22836 1.00000
  P3 P 0.26912 0.12357 0.73947 1.00000
  P4 P 0.41197 0.50720 0.29437 1.00000
  O1 O 0.02785 0.19123 0.66826 1.00000
  O2 O 0.83315 0.06417 0.35024 1.00000
  O3 O 0.86331 0.55507 0.93873 1.00000
  O4 O 0.76026 0.47982 0.64232 1.00000
  O5 O 0.59772 0.37237 0.32710 1.00000
  O6 O 0.46026 0.10556 0.59163 1.00000
  O7 O 0.44903 0.28668 0.85422 1.00000
  O8 O 0.58917 0.72031 0.35191 1.00000
  O9 O 0.61566 0.90962 0.08663 1.00000
  O10 O 0.44507 0.63327 0.79966 1.00000
  O11 O 0.31078 0.50275 0.12644 1.00000
  O12 O 0.17439 0.46066 0.42338 1.00000
  O13 O 0.17294 0.93525 0.82220 1.00000
  O14 O 0.05573 0.83753 0.20553 1.00000

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