K3RbPCO7

Alexandria ALEX

Alex-ID: agm010985523 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K3RbPCO7

Alex-ID

agm010985523

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

483.39

Å³

晶胞参数 a

7.9891

晶胞参数 b

5.8872

晶胞参数 c

10.2778

α 角

89.80

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3RbPCO7

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0367

eV/atom

形成能

-2.2829

eV/atom

校正后总能量

-166.5855

原始总能量

-156.7534

电子结构

间接带隙

0.0000

直接带隙

0.0089

费米能级态密度

22.5756

总磁矩

2.1685

μB

其他信息

原型 ID

ABCD3E7_8_spg11

分解产物

K4P2O7 KRbCO3 K3Rb2P3O10 RbO4 K2CO3

计算时间

2024-07-20 22:26:31.271311

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: agm010985523).

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 agm010985523
data_agm010985523
_cell_length_a     7.98906
_cell_length_b     5.88717
_cell_length_c     10.27783
_cell_angle_alpha  89.80258
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.39349
_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 0.25000 0.74478 0.59693 1.00000
  K2 K 0.51253 0.25267 0.75478 1.00000
  K3 K 0.98747 0.25267 0.75478 1.00000
  K4 K 0.01253 0.74733 0.24522 1.00000
  K5 K 0.48747 0.74733 0.24522 1.00000
  K6 K 0.75000 0.25522 0.40307 1.00000
  Rb1 Rb 0.75000 0.77628 0.90987 1.00000
  Rb2 Rb 0.25000 0.22372 0.09013 1.00000
  P1 P 0.25000 0.72474 0.90331 1.00000
  P2 P 0.75000 0.27526 0.09669 1.00000
  C1 C 0.75000 0.75873 0.56310 1.00000
  C2 C 0.25000 0.24127 0.43690 1.00000
  O1 O 0.25000 0.24255 0.56348 1.00000
  O2 O 0.75000 0.95143 0.62361 1.00000
  O3 O 0.75000 0.56756 0.62616 1.00000
  O4 O 0.40477 0.85174 0.84538 1.00000
  O5 O 0.09523 0.85174 0.84538 1.00000
  O6 O 0.25000 0.47800 0.84975 1.00000
  O7 O 0.75000 0.27437 0.94636 1.00000
  O8 O 0.25000 0.72563 0.05364 1.00000
  O9 O 0.75000 0.52200 0.15025 1.00000
  O10 O 0.90477 0.14826 0.15462 1.00000
  O11 O 0.59523 0.14826 0.15462 1.00000
  O12 O 0.25000 0.43244 0.37384 1.00000
  O13 O 0.25000 0.04857 0.37639 1.00000
  O14 O 0.75000 0.75745 0.43652 1.00000

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