KNaCoP2O7

Alexandria ALEX

Alex-ID: agm010232102 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KNaCoP2O7

Alex-ID

agm010232102

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

364.04

Å³

晶胞参数 a

5.6671

晶胞参数 b

7.4936

晶胞参数 c

9.1337

α 角

78.79

β 角

83.84

γ 角

73.38

组成

元素组成（原子分数）

组成信息

化学式

KNaCoP2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0474

eV/atom

形成能

-2.4626

eV/atom

校正后总能量

-169.2458

原始总能量

-155.6657

电子结构

间接带隙

2.9939

直接带隙

2.9964

费米能级态密度

0.0000

总磁矩

6.0123

μB

其他信息

原型 ID

ABCD2E7_114_spg1

分解产物

KNaCoP2O7

计算时间

2024-05-10 12:06:12.715622

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: agm010232102).

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 agm010232102
data_agm010232102
_cell_length_a     5.66712
_cell_length_b     7.49358
_cell_length_c     9.13367
_cell_angle_alpha  78.79385
_cell_angle_beta   83.84351
_cell_angle_gamma  73.38350
_cell_volume       364.04460
_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
  K1 K 0.20134 0.52756 0.85257 1.00000
  K2 K 0.60814 0.96367 0.16517 1.00000
  Na1 Na 0.35590 0.99964 0.80271 1.00000
  Na2 Na 0.86078 0.39100 0.15596 1.00000
  Co1 Co 0.19329 0.71558 0.49138 1.00000
  Co2 Co 0.90371 0.26224 0.48711 1.00000
  P1 P 0.80406 0.25385 0.82697 1.00000
  P2 P 0.70073 0.64049 0.60972 1.00000
  P3 P 0.39005 0.33551 0.36911 1.00000
  P4 P 0.22539 0.69784 0.15074 1.00000
  O1 O 0.57007 0.19160 0.86917 1.00000
  O2 O 0.99260 0.65600 0.11589 1.00000
  O3 O 0.70828 0.48657 0.76217 1.00000
  O4 O 0.88849 0.74846 0.62524 1.00000
  O5 O 0.96624 0.16519 0.69707 1.00000
  O6 O 0.43323 0.77007 0.61308 1.00000
  O7 O 0.30720 0.43455 0.50458 1.00000
  O8 O 0.76258 0.54155 0.47360 1.00000
  O9 O 0.65545 0.20320 0.37482 1.00000
  O10 O 0.18721 0.81548 0.27803 1.00000
  O11 O 0.20125 0.23426 0.34059 1.00000
  O12 O 0.41741 0.48764 0.21878 1.00000
  O13 O 0.96050 0.24029 0.95571 1.00000
  O14 O 0.37362 0.77077 0.01656 1.00000

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