KNaMgP2O7

Alexandria ALEX

Alex-ID: agm010229022 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KNaMgP2O7

Alex-ID

agm010229022

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

333.30

Å³

晶胞参数 a

6.4813

晶胞参数 b

6.6784

晶胞参数 c

8.1031

α 角

79.21

β 角

75.59

γ 角

84.66

组成

元素组成（原子分数）

组成信息

化学式

KNaMgP2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0665

eV/atom

形成能

-2.7546

eV/atom

校正后总能量

-165.1971

原始总能量

-155.3651

电子结构

间接带隙

4.4754

直接带隙

4.4940

费米能级态密度

0.0000

总磁矩

0.1216

μB

其他信息

原型 ID

ABCD2E7_101_spg1

分解产物

KNaMgP2O7

计算时间

2024-04-23 16:28:11.799134

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: agm010229022).

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 agm010229022
data_agm010229022
_cell_length_a     6.48126
_cell_length_b     6.67842
_cell_length_c     8.10313
_cell_angle_alpha  79.21161
_cell_angle_beta   75.58704
_cell_angle_gamma  84.65547
_cell_volume       333.29751
_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 0.75337 0.06516 0.68813 1.00000
  K2 K 0.32757 0.75153 0.05757 1.00000
  Na1 Na 0.47332 0.26839 0.03241 1.00000
  Na2 Na 0.21548 0.96311 0.39457 1.00000
  Mg1 Mg 0.84010 0.40126 0.30754 1.00000
  Mg2 Mg 0.11541 0.60663 0.71459 1.00000
  P1 P 0.21622 0.13115 0.73652 1.00000
  P2 P 0.32141 0.40713 0.38277 1.00000
  P3 P 0.64028 0.60907 0.64737 1.00000
  P4 P 0.73554 0.89395 0.29905 1.00000
  O1 O 0.37250 0.09296 0.85162 1.00000
  O2 O 0.86317 0.07108 0.31498 1.00000
  O3 O 0.35173 0.21704 0.53411 1.00000
  O4 O 0.16662 0.34211 0.28657 1.00000
  O5 O 0.04634 0.29917 0.78286 1.00000
  O6 O 0.54081 0.42923 0.25536 1.00000
  O7 O 0.72627 0.43421 0.54996 1.00000
  O8 O 0.23537 0.59756 0.46220 1.00000
  O9 O 0.41811 0.57376 0.77096 1.00000
  O10 O 0.88139 0.71757 0.23071 1.00000
  O11 O 0.79540 0.66589 0.74473 1.00000
  O12 O 0.60841 0.80917 0.50257 1.00000
  O13 O 0.13098 0.93216 0.71399 1.00000
  O14 O 0.55668 0.96399 0.20586 1.00000

获取直接链接