KTmP3HO10

Alexandria ALEX

Alex-ID: agm006336261 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KTmP3HO10

Alex-ID

agm006336261

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

421.64

Å³

晶胞参数 a

6.8871

晶胞参数 b

7.7065

晶胞参数 c

8.6110

α 角

74.30

β 角

73.80

γ 角

82.25

组成

元素组成（原子分数）

组成信息

化学式

KTmP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-2.8726

eV/atom

校正后总能量

-241.1744

原始总能量

-227.1286

电子结构

间接带隙

5.4609

直接带隙

5.5168

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E10_9_spg2

分解产物

KTmP2O7 KP2H5O8 Tm(PO3)3 KPO3

计算时间

2024-12-31 08:08:13

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: agm006336261).

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 agm006336261
data_agm006336261
_cell_length_a     6.88711
_cell_length_b     7.70647
_cell_length_c     8.61102
_cell_angle_alpha  74.29980
_cell_angle_beta   73.80163
_cell_angle_gamma  82.25411
_cell_volume       421.64489
_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 0.29583 0.28040 0.96029 1.00000
  K2 K 0.70417 0.71960 0.03971 1.00000
  Tm1 Tm 0.72506 0.62906 0.51008 1.00000
  Tm2 Tm 0.27494 0.37094 0.48992 1.00000
  P1 P 0.83299 0.31244 0.34201 1.00000
  P2 P 0.83063 0.23879 0.80464 1.00000
  P3 P 0.16937 0.76121 0.19536 1.00000
  P4 P 0.35168 0.96103 0.36915 1.00000
  P5 P 0.16701 0.68756 0.65799 1.00000
  P6 P 0.64832 0.03897 0.63085 1.00000
  H1 H 0.18293 0.78088 0.92911 1.00000
  H2 H 0.81707 0.21912 0.07089 1.00000
  O1 O 0.75621 0.16367 0.99886 1.00000
  O2 O 0.97321 0.37342 0.42464 1.00000
  O3 O 0.45374 0.15450 0.65402 1.00000
  O4 O 0.36679 0.56839 0.62258 1.00000
  O5 O 0.64192 0.83730 0.66360 1.00000
  O6 O 0.78642 0.10433 0.44400 1.00000
  O7 O 0.22144 0.93454 0.24913 1.00000
  O8 O 0.08377 0.69152 0.83874 1.00000
  O9 O 0.21358 0.89567 0.55600 1.00000
  O10 O 0.54626 0.84550 0.34598 1.00000
  O11 O 0.77856 0.06546 0.75087 1.00000
  O12 O 0.35808 0.16270 0.33640 1.00000
  O13 O 0.94317 0.74372 0.25423 1.00000
  O14 O 0.91623 0.30848 0.16126 1.00000
  O15 O 0.30479 0.59800 0.25398 1.00000
  O16 O 0.69521 0.40200 0.74602 1.00000
  O17 O 0.02679 0.62658 0.57536 1.00000
  O18 O 0.63321 0.43161 0.37742 1.00000
  O19 O 0.05683 0.25628 0.74577 1.00000
  O20 O 0.24379 0.83633 0.00114 1.00000

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