KMo2P3O13

Alexandria ALEX

Alex-ID: agm019929645 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KMo2P3O13

Alex-ID

agm019929645

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

584.33

Å³

晶胞参数 a

6.3741

晶胞参数 b

9.7838

晶胞参数 c

9.9636

α 角

83.36

β 角

84.56

γ 角

71.55

组成

元素组成（原子分数）

组成信息

化学式

KMo2P3O13

2.00 · 5.3%

4.00 · 10.5%

6.00 · 15.8%

26.00 · 68.4%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-2.4959

eV/atom

校正后总能量

-301.7448

原始总能量

-269.3613

电子结构

间接带隙

2.3745

直接带隙

2.3968

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3D13_9_spg1

分解产物

KMo2P3O13

计算时间

2024-12-22 19:37:37

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: agm019929645).

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 agm019929645
data_agm019929645
_cell_length_a     6.37405
_cell_length_b     9.78382
_cell_length_c     9.96363
_cell_angle_alpha  83.35517
_cell_angle_beta   84.56485
_cell_angle_gamma  71.54621
_cell_volume       584.33449
_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 0.52071 0.01129 0.48741 1.00000
  K2 K 0.43183 0.58486 0.98047 1.00000
  Mo1 Mo 0.84458 0.63135 0.24648 1.00000
  Mo2 Mo 0.15669 0.36644 0.75319 1.00000
  Mo3 Mo 0.14803 0.08408 0.18209 1.00000
  Mo4 Mo 0.85281 0.91626 0.81637 1.00000
  P1 P 0.69759 0.99573 0.13661 1.00000
  P2 P 0.30390 0.00313 0.86209 1.00000
  P3 P 0.29398 0.71583 0.32437 1.00000
  P4 P 0.70783 0.28259 0.67688 1.00000
  P5 P 0.02556 0.30014 0.44686 1.00000
  P6 P 0.97474 0.69842 0.55270 1.00000
  O1 O 0.86064 0.02913 0.22292 1.00000
  O2 O 0.14075 0.97073 0.77527 1.00000
  O3 O 0.15128 0.66952 0.23176 1.00000
  O4 O 0.85353 0.32781 0.76686 1.00000
  O5 O 0.72799 0.12245 0.69550 1.00000
  O6 O 0.27203 0.87555 0.30587 1.00000
  O7 O 0.53359 0.61645 0.30846 1.00000
  O8 O 0.46842 0.38213 0.69128 1.00000
  O9 O 0.46456 0.09269 0.18563 1.00000
  O10 O 0.53770 0.90272 0.81578 1.00000
  O11 O 0.78185 0.31790 0.52024 1.00000
  O12 O 0.21979 0.67738 0.47997 1.00000
  O13 O 0.70423 0.83661 0.16778 1.00000
  O14 O 0.30020 0.16134 0.83128 1.00000
  O15 O 0.81405 0.72078 0.44173 1.00000
  O16 O 0.18752 0.28002 0.55674 1.00000
  O17 O 0.84710 0.55724 0.09903 1.00000
  O18 O 0.15284 0.44537 0.89793 1.00000
  O19 O 0.74755 0.03099 0.98391 1.00000
  O20 O 0.25413 0.96544 0.01462 1.00000
  O21 O 0.91085 0.83665 0.62594 1.00000
  O22 O 0.09176 0.16241 0.37314 1.00000
  O23 O 0.00210 0.43648 0.35174 1.00000
  O24 O 0.99482 0.56291 0.64840 1.00000
  O25 O 0.02282 0.24454 0.09490 1.00000
  O26 O 0.98955 0.75589 0.90251 1.00000

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