KTmBP2HO9

Alexandria ALEX

Alex-ID: agm006345894 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KTmBP2HO9

Alex-ID

agm006345894

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

395.55

Å³

晶胞参数 a

5.4622

晶胞参数 b

8.5359

晶胞参数 c

8.6494

α 角

88.92

β 角

86.68

γ 角

79.27

组成

元素组成（原子分数）

组成信息

化学式

KTmBP2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-2.9339

eV/atom

校正后总能量

-229.8862

原始总能量

-217.2450

电子结构

间接带隙

5.5108

直接带隙

5.5634

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCDE2F9_0_spg2

分解产物

KTmP2O7 KP(HO2)2 KB6P(H2O7)2 TmPO4

计算时间

2025-01-04 09:02:15

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: agm006345894).

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 agm006345894
data_agm006345894
_cell_length_a     5.46218
_cell_length_b     8.53593
_cell_length_c     8.64938
_cell_angle_alpha  88.92288
_cell_angle_beta   86.67682
_cell_angle_gamma  79.27235
_cell_volume       395.54800
_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 0.70958 0.12509 0.32738 1.00000
  K2 K 0.29042 0.87491 0.67262 1.00000
  Tm1 Tm 0.29223 0.79177 0.19323 1.00000
  Tm2 Tm 0.70777 0.20823 0.80677 1.00000
  B1 B 0.10442 0.43423 0.27639 1.00000
  B2 B 0.89558 0.56577 0.72361 1.00000
  P1 P 0.20333 0.19571 0.06434 1.00000
  P2 P 0.79667 0.80429 0.93566 1.00000
  P3 P 0.18516 0.30033 0.57371 1.00000
  P4 P 0.81484 0.69967 0.42629 1.00000
  H1 H 0.37592 0.45646 0.11663 1.00000
  H2 H 0.62408 0.54354 0.88337 1.00000
  O1 O 0.43686 0.26645 0.00966 1.00000
  O2 O 0.57297 0.79683 0.36814 1.00000
  O3 O 0.27602 0.52767 0.19526 1.00000
  O4 O 0.72398 0.47233 0.80474 1.00000
  O5 O 0.42703 0.20317 0.63186 1.00000
  O6 O 0.56314 0.73355 0.99034 1.00000
  O7 O 0.96676 0.21002 0.59372 1.00000
  O8 O 0.03324 0.78998 0.40628 1.00000
  O9 O 0.97706 0.67472 0.83242 1.00000
  O10 O 0.02294 0.32528 0.16758 1.00000
  O11 O 0.94558 0.84001 0.07009 1.00000
  O12 O 0.05442 0.15999 0.92991 1.00000
  O13 O 0.87730 0.53589 0.34024 1.00000
  O14 O 0.12270 0.46411 0.65976 1.00000
  O15 O 0.71648 0.95211 0.83214 1.00000
  O16 O 0.28352 0.04789 0.16786 1.00000
  O17 O 0.75323 0.66423 0.60100 1.00000
  O18 O 0.24677 0.33577 0.39900 1.00000

获取直接链接